----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:12.990 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 127 1 fragment masses (1/2) : 859.01 1.01 CMA distance (Bohr) : 9.371 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 299 : : # atomic orbitals 298 : : # shells 184 : : # electrons 316 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -175.7992070 -0.175799E+03 0.191E-05 1.92 0.0 T 2 -175.7992070 0.227374E-11 0.275E-05 1.92 320.9 T 3 -175.7992070 -0.346745E-11 0.828E-06 1.92 1067.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7602080 -20.6863 ... ... ... ... 152 2.0000 -0.4066905 -11.0666 153 2.0000 -0.4044477 -11.0056 154 2.0000 -0.3678621 -10.0100 155 2.0000 -0.3650253 -9.9328 156 2.0000 -0.3447229 -9.3804 157 2.0000 -0.3369562 -9.1690 158 2.0000 -0.3139817 -8.5439 (HOMO) 159 -0.2433156 -6.6210 (LUMO) 160 -0.2341924 -6.3727 161 -0.2265623 -6.1651 162 -0.2151430 -5.8543 163 -0.2127320 -5.7887 ... ... ... 298 1.8804432 51.1695 ------------------------------------------------------------- HL-Gap 0.0706661 Eh 1.9229 eV Fermi-level -0.2786487 Eh -7.5824 eV SCC (total) 0 d, 0 h, 0 min, 0.143 sec SCC setup ... 0 min, 0.004 sec ( 2.586%) Dispersion ... 0 min, 0.003 sec ( 1.759%) classical contributions ... 0 min, 0.000 sec ( 0.318%) integral evaluation ... 0 min, 0.013 sec ( 9.071%) iterations ... 0 min, 0.045 sec ( 31.764%) molecular gradient ... 0 min, 0.076 sec ( 53.576%) printout ... 0 min, 0.001 sec ( 0.910%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.887794030619 Eh :: :: total w/o Gsasa/hb -173.840557694171 Eh :: :: gradient norm 0.100043911236 Eh/a0 :: :: HOMO-LUMO gap 1.922923189154 eV :: ::.................................................:: :: SCC energy -175.799207044955 Eh :: :: -> isotropic ES 0.297256176873 Eh :: :: -> anisotropic ES 0.025569214944 Eh :: :: -> anisotropic XC 0.078033876033 Eh :: :: -> dispersion -0.160369217636 Eh :: :: -> Gsolv -0.093794235866 Eh :: :: -> Gelec -0.046557899418 Eh :: :: -> Gsasa -0.051760216320 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.903155819900 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 384 : : ANC micro-cycles 20 : : degrees of freedom 378 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9929975681504069E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010005 0.010022 0.010065 0.010123 0.010164 0.010203 0.010272 0.010310 0.010384 0.010434 0.010471 Highest eigenvalues 2.050408 2.065585 2.077202 2.413171 2.418539 2.419062 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -175.7992070 -0.175799E+03 0.634E-06 1.92 0.0 T 2 -175.7992070 0.650857E-11 0.156E-05 1.92 565.0 T 3 -175.7992070 -0.824230E-11 0.135E-06 1.92 6566.6 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.079 sec * total energy : -173.8877940 Eh change -0.2842171E-12 Eh gradient norm : 0.1000439 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3826242 α lambda -0.2060264E-01 maximum displ.: 0.1123755 α in ANC's #149, #83, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -175.8995022 -0.175900E+03 0.172E-01 2.03 0.0 T 2 -175.8993384 0.163865E-03 0.228E-01 2.04 1.0 T 3 -175.8998859 -0.547565E-03 0.859E-02 2.03 1.0 T 4 -175.8998954 -0.941852E-05 0.533E-02 2.03 1.0 T 5 -175.8999564 -0.610414E-04 0.400E-02 2.03 1.0 T 6 -175.8999762 -0.198114E-04 0.650E-03 2.03 1.4 T 7 -175.8999764 -0.207359E-06 0.495E-03 2.03 1.8 T 8 -175.8999765 -0.119514E-06 0.184E-03 2.03 4.8 T 9 -175.8999766 -0.270593E-07 0.107E-03 2.03 8.2 T 10 -175.8999766 -0.143937E-07 0.474E-04 2.03 18.6 T 11 -175.8999766 -0.322530E-08 0.177E-04 2.03 50.1 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.078 sec * total energy : -173.9018093 Eh change -0.1401525E-01 Eh gradient norm : 0.0374236 Eh/α predicted -0.1181168E-01 ( -15.72%) displ. norm : 0.3857306 α lambda -0.6264883E-02 maximum displ.: 0.1190697 α in ANC's #35, #41, #83, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -175.9507094 -0.175951E+03 0.122E-01 2.08 0.0 T 2 -175.9508231 -0.113721E-03 0.137E-01 2.09 1.0 T 3 -175.9509006 -0.774949E-04 0.527E-02 2.08 1.0 T 4 -175.9509044 -0.387152E-05 0.281E-02 2.09 1.0 T 5 -175.9509090 -0.457054E-05 0.235E-02 2.08 1.0 T 6 -175.9509130 -0.401310E-05 0.378E-03 2.08 2.3 T 7 -175.9509132 -0.140844E-06 0.233E-03 2.08 3.8 T 8 -175.9509130 0.141217E-06 0.284E-03 2.08 3.1 T 9 -175.9509132 -0.204266E-06 0.677E-04 2.08 13.1 T 10 -175.9509132 -0.179014E-08 0.464E-04 2.08 19.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.077 sec * total energy : -173.9056544 Eh change -0.3845095E-02 Eh gradient norm : 0.0150329 Eh/α predicted -0.3603344E-02 ( -6.29%) displ. norm : 0.3132719 α lambda -0.1525787E-02 maximum displ.: 0.1076409 α in ANC's #10, #35, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -175.9562742 -0.175956E+03 0.508E-02 2.08 0.0 T 2 -175.9561399 0.134282E-03 0.761E-02 2.08 1.0 T 3 -175.9563319 -0.192021E-03 0.250E-02 2.08 1.0 T 4 -175.9563396 -0.770244E-05 0.228E-02 2.08 1.0 T 5 -175.9563414 -0.175911E-05 0.612E-03 2.08 1.4 T 6 -175.9563416 -0.224070E-06 0.182E-03 2.08 4.9 T 7 -175.9563416 0.499814E-07 0.183E-03 2.08 4.8 T 8 -175.9563416 -0.765230E-07 0.991E-04 2.08 8.9 T 9 -175.9563417 -0.321449E-07 0.450E-04 2.08 19.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.079 sec * total energy : -173.9066904 Eh change -0.1036067E-02 Eh gradient norm : 0.0109816 Eh/α predicted -0.8378212E-03 ( -19.13%) displ. norm : 0.4441102 α lambda -0.1482545E-02 maximum displ.: 0.1622110 α in ANC's #10, #35, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -175.9546116 -0.175955E+03 0.123E-01 2.02 0.0 T 2 -175.9532258 0.138574E-02 0.249E-01 2.04 1.0 T 3 -175.9550456 -0.181977E-02 0.391E-02 2.03 1.0 T 4 -175.9550479 -0.229997E-05 0.374E-02 2.03 1.0 T 5 -175.9550476 0.313868E-06 0.203E-02 2.03 1.0 T 6 -175.9550537 -0.610398E-05 0.525E-03 2.03 1.7 T 7 -175.9550542 -0.548731E-06 0.404E-03 2.03 2.2 T 8 -175.9550544 -0.111022E-06 0.146E-03 2.03 6.0 T 9 -175.9550544 -0.173319E-07 0.101E-03 2.03 8.8 T 10 -175.9550544 -0.786028E-08 0.512E-04 2.03 17.2 T 11 -175.9550544 -0.238816E-08 0.193E-04 2.03 45.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.078 sec * total energy : -173.9067833 Eh change -0.9287327E-04 Eh gradient norm : 0.0233110 Eh/α predicted -0.8875036E-03 ( 855.61%) displ. norm : 0.2381449 α lambda -0.1772545E-02 maximum displ.: 0.0897497 α in ANC's #10, #21, #25, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -175.9508118 -0.175951E+03 0.784E-02 2.08 0.0 T 2 -175.9499274 0.884410E-03 0.160E-01 2.06 1.0 T 3 -175.9510382 -0.111079E-02 0.253E-02 2.07 1.0 T 4 -175.9510238 0.143788E-04 0.321E-02 2.07 1.0 T 5 -175.9510383 -0.145473E-04 0.925E-03 2.07 1.0 T 6 -175.9510412 -0.282695E-05 0.265E-03 2.07 3.3 T 7 -175.9510412 -0.121811E-07 0.214E-03 2.07 4.1 T 8 -175.9510413 -0.918724E-07 0.552E-04 2.07 16.0 T 9 -175.9510413 0.385273E-08 0.481E-04 2.07 18.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.078 sec * total energy : -173.9077622 Eh change -0.9788363E-03 Eh gradient norm : 0.0104903 Eh/α predicted -0.9365387E-03 ( -4.32%) displ. norm : 0.2109075 α lambda -0.4771797E-03 maximum displ.: 0.0997460 α in ANC's #10, #15, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -175.9514752 -0.175951E+03 0.310E-02 2.07 0.0 T 2 -175.9513652 0.109937E-03 0.367E-02 2.06 1.0 T 3 -175.9514813 -0.116051E-03 0.222E-02 2.07 1.0 T 4 -175.9515061 -0.248702E-04 0.148E-02 2.07 1.0 T 5 -175.9515083 -0.220209E-05 0.464E-03 2.06 1.9 T 6 -175.9515086 -0.287737E-06 0.151E-03 2.06 5.8 T 7 -175.9515087 -0.427182E-07 0.115E-03 2.06 7.7 T 8 -175.9515087 -0.606491E-08 0.442E-04 2.06 20.0 T 9 -175.9515087 -0.192784E-08 0.248E-04 2.06 35.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.078 sec * total energy : -173.9081526 Eh change -0.3904666E-03 Eh gradient norm : 0.0068130 Eh/α predicted -0.2492036E-03 ( -36.18%) displ. norm : 0.5102296 α lambda -0.8227089E-03 maximum displ.: 0.2298148 α in ANC's #10, #15, #21, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -175.9516888 -0.175952E+03 0.636E-02 2.07 0.0 T 2 -175.9514572 0.231639E-03 0.101E-01 2.05 1.0 T 3 -175.9517618 -0.304555E-03 0.267E-02 2.06 1.0 T 4 -175.9517585 0.327294E-05 0.355E-02 2.06 1.0 T 5 -175.9517687 -0.102458E-04 0.424E-03 2.06 2.1 T 6 -175.9517689 -0.148127E-06 0.311E-03 2.06 2.8 T 7 -175.9517693 -0.453247E-06 0.172E-03 2.06 5.1 T 8 -175.9517694 -0.494371E-07 0.689E-04 2.06 12.8 T 9 -175.9517694 -0.108968E-07 0.465E-04 2.06 19.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.076 sec * total energy : -173.9087716 Eh change -0.6189868E-03 Eh gradient norm : 0.0055599 Eh/α predicted -0.5184447E-03 ( -16.24%) displ. norm : 0.5224728 α lambda -0.5404300E-03 maximum displ.: 0.2463174 α in ANC's #10, #9, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -175.9518179 -0.175952E+03 0.752E-02 2.06 0.0 T 2 -175.9516051 0.212734E-03 0.131E-01 2.04 1.0 T 3 -175.9518871 -0.282010E-03 0.260E-02 2.05 1.0 T 4 -175.9518772 0.999484E-05 0.376E-02 2.05 1.0 T 5 -175.9518906 -0.134584E-04 0.391E-03 2.05 2.3 T 6 -175.9518908 -0.196540E-06 0.357E-03 2.05 2.5 T 7 -175.9518911 -0.248812E-06 0.173E-03 2.05 5.1 T 8 -175.9518911 -0.319901E-07 0.740E-04 2.05 11.9 T 9 -175.9518911 0.355845E-08 0.533E-04 2.05 16.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.074 sec * total energy : -173.9091917 Eh change -0.4201189E-03 Eh gradient norm : 0.0059855 Eh/α predicted -0.3439783E-03 ( -18.12%) displ. norm : 0.4854848 α lambda -0.4206959E-03 maximum displ.: 0.2366769 α in ANC's #10, #9, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -175.9537511 -0.175954E+03 0.746E-02 2.04 0.0 T 2 -175.9535989 0.152165E-03 0.132E-01 2.03 1.0 T 3 -175.9538033 -0.204342E-03 0.243E-02 2.04 1.0 T 4 -175.9537944 0.886857E-05 0.334E-02 2.04 1.0 T 5 -175.9538056 -0.111950E-04 0.374E-03 2.04 2.4 T 6 -175.9538057 -0.139188E-06 0.355E-03 2.04 2.5 T 7 -175.9538059 -0.173256E-06 0.169E-03 2.04 5.2 T 8 -175.9538059 -0.265644E-07 0.716E-04 2.04 12.3 T 9 -175.9538059 0.251654E-08 0.502E-04 2.04 17.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.075 sec * total energy : -173.9095252 Eh change -0.3335136E-03 Eh gradient norm : 0.0051764 Eh/α predicted -0.2599284E-03 ( -22.06%) displ. norm : 0.4737699 α lambda -0.3726059E-03 maximum displ.: 0.2370424 α in ANC's #10, #9, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -175.9563080 -0.175956E+03 0.725E-02 2.03 0.0 T 2 -175.9562376 0.703822E-04 0.126E-01 2.02 1.0 T 3 -175.9563389 -0.101327E-03 0.230E-02 2.02 1.0 T 4 -175.9563356 0.336626E-05 0.246E-02 2.02 1.0 T 5 -175.9563404 -0.484541E-05 0.357E-03 2.03 2.5 T 6 -175.9563405 -0.128776E-06 0.282E-03 2.03 3.1 T 7 -175.9563406 -0.378325E-07 0.223E-03 2.03 4.0 T 8 -175.9563406 -0.725042E-07 0.657E-04 2.03 13.4 T 9 -175.9563406 -0.289049E-08 0.427E-04 2.03 20.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9098219 Eh change -0.2966536E-03 Eh gradient norm : 0.0048383 Eh/α predicted -0.2281207E-03 ( -23.10%) displ. norm : 0.4788212 α lambda -0.3560036E-03 maximum displ.: 0.2351727 α in ANC's #10, #9, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -175.9583900 -0.175958E+03 0.712E-02 2.01 0.0 T 2 -175.9583408 0.492167E-04 0.121E-01 2.01 1.0 T 3 -175.9584132 -0.723894E-04 0.228E-02 2.01 1.0 T 4 -175.9584107 0.250681E-05 0.242E-02 2.01 1.0 T 5 -175.9584145 -0.379413E-05 0.338E-03 2.01 2.6 T 6 -175.9584146 -0.904046E-07 0.242E-03 2.01 3.7 T 7 -175.9584146 -0.174132E-07 0.222E-03 2.01 4.0 T 8 -175.9584147 -0.753884E-07 0.595E-04 2.01 14.9 T 9 -175.9584147 -0.240982E-08 0.379E-04 2.01 23.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.075 sec * total energy : -173.9101120 Eh change -0.2901441E-03 Eh gradient norm : 0.0054813 Eh/α predicted -0.2188163E-03 ( -24.58%) displ. norm : 0.5197487 α lambda -0.3748077E-03 maximum displ.: 0.2403304 α in ANC's #10, #9, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -175.9592173 -0.175959E+03 0.710E-02 2.00 0.0 T 2 -175.9591305 0.868503E-04 0.116E-01 2.00 1.0 T 3 -175.9592463 -0.115810E-03 0.249E-02 2.00 1.0 T 4 -175.9592350 0.112168E-04 0.331E-02 2.00 1.0 T 5 -175.9592492 -0.141893E-04 0.396E-03 2.00 2.2 T 6 -175.9592494 -0.149196E-06 0.359E-03 2.00 2.5 T 7 -175.9592495 -0.152267E-06 0.133E-03 2.00 6.6 T 8 -175.9592495 -0.109131E-07 0.512E-04 2.00 17.3 T 9 -175.9592495 0.495714E-08 0.427E-04 2.00 20.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.075 sec * total energy : -173.9104186 Eh change -0.3065443E-03 Eh gradient norm : 0.0055139 Eh/α predicted -0.2380295E-03 ( -22.35%) displ. norm : 0.5404616 α lambda -0.3598653E-03 maximum displ.: 0.2314721 α in ANC's #10, #13, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -175.9579208 -0.175958E+03 0.781E-02 1.98 0.0 T 2 -175.9578131 0.107637E-03 0.130E-01 1.99 1.0 T 3 -175.9579555 -0.142406E-03 0.256E-02 1.98 1.0 T 4 -175.9579402 0.153192E-04 0.358E-02 1.98 1.0 T 5 -175.9579588 -0.186055E-04 0.379E-03 1.99 2.3 T 6 -175.9579589 -0.124456E-06 0.373E-03 1.99 2.4 T 7 -175.9579591 -0.132741E-06 0.110E-03 1.99 8.0 T 8 -175.9579591 -0.914341E-08 0.402E-04 1.99 22.0 T 9 -175.9579591 0.498162E-08 0.436E-04 1.99 20.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9107015 Eh change -0.2829404E-03 Eh gradient norm : 0.0051117 Eh/α predicted -0.2324913E-03 ( -17.83%) displ. norm : 0.5089251 α lambda -0.3494004E-03 maximum displ.: 0.2128903 α in ANC's #13, #10, #16, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -175.9599330 -0.175960E+03 0.454E-02 1.98 0.0 T 2 -175.9598043 0.128662E-03 0.493E-02 1.99 1.0 T 3 -175.9599293 -0.125014E-03 0.301E-02 1.98 1.0 T 4 -175.9599656 -0.362213E-04 0.287E-02 1.98 1.0 T 5 -175.9599694 -0.386027E-05 0.481E-03 1.98 1.8 T 6 -175.9599704 -0.943407E-06 0.220E-03 1.98 4.0 T 7 -175.9599704 -0.536549E-07 0.945E-04 1.98 9.4 T 8 -175.9599704 -0.138064E-08 0.451E-04 1.98 19.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.075 sec * total energy : -173.9108683 Eh change -0.1667610E-03 Eh gradient norm : 0.0106559 Eh/α predicted -0.2199526E-03 ( 31.90%) displ. norm : 0.4115532 α lambda -0.3305161E-03 maximum displ.: 0.1577069 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -175.9556371 -0.175956E+03 0.877E-02 1.96 0.0 T 2 -175.9555615 0.756420E-04 0.161E-01 1.96 1.0 T 3 -175.9556700 -0.108555E-03 0.210E-02 1.96 1.0 T 4 -175.9556672 0.281480E-05 0.253E-02 1.96 1.0 T 5 -175.9556711 -0.383665E-05 0.309E-03 1.96 2.9 T 6 -175.9556711 -0.913847E-07 0.195E-03 1.96 4.5 T 7 -175.9556712 -0.516091E-07 0.159E-03 1.96 5.5 T 8 -175.9556713 -0.535239E-07 0.405E-04 1.96 21.8 T 9 -175.9556713 0.985096E-10 0.435E-04 1.96 20.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.076 sec * total energy : -173.9110529 Eh change -0.1846495E-03 Eh gradient norm : 0.0058112 Eh/α predicted -0.1932493E-03 ( 4.66%) displ. norm : 0.2137989 α lambda -0.1269763E-03 maximum displ.: 0.0820009 α in ANC's #13, #2, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -175.9565773 -0.175957E+03 0.209E-02 1.96 0.0 T 2 -175.9565745 0.272800E-05 0.273E-02 1.96 1.0 T 3 -175.9565788 -0.425914E-05 0.943E-03 1.96 1.0 T 4 -175.9565775 0.124215E-05 0.843E-03 1.96 1.0 T 5 -175.9565792 -0.163706E-05 0.108E-03 1.96 8.2 T 6 -175.9565792 -0.241019E-07 0.504E-04 1.96 17.6 T 7 -175.9565792 -0.766448E-09 0.482E-04 1.96 18.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.076 sec * total energy : -173.9111644 Eh change -0.1114225E-03 Eh gradient norm : 0.0043386 Eh/α predicted -0.6639488E-04 ( -40.41%) displ. norm : 0.4350349 α lambda -0.3354738E-03 maximum displ.: 0.1652213 α in ANC's #2, #14, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -175.9608586 -0.175961E+03 0.475E-02 1.96 0.0 T 2 -175.9607965 0.620712E-04 0.654E-02 1.95 1.0 T 3 -175.9608737 -0.772430E-04 0.228E-02 1.95 1.0 T 4 -175.9608721 0.162664E-05 0.244E-02 1.95 1.0 T 5 -175.9608791 -0.700353E-05 0.300E-03 1.95 3.0 T 6 -175.9608793 -0.152400E-06 0.160E-03 1.95 5.5 T 7 -175.9608793 -0.142685E-07 0.124E-03 1.95 7.1 T 8 -175.9608793 -0.652170E-08 0.382E-04 1.95 23.1 T 9 -175.9608793 0.412570E-09 0.276E-04 1.95 32.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.074 sec * total energy : -173.9113886 Eh change -0.2242180E-03 Eh gradient norm : 0.0041632 Eh/α predicted -0.1994823E-03 ( -11.03%) displ. norm : 0.4475770 α lambda -0.1770043E-03 maximum displ.: 0.1733891 α in ANC's #2, #13, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -175.9587642 -0.175959E+03 0.447E-02 1.94 0.0 T 2 -175.9587233 0.409126E-04 0.609E-02 1.94 1.0 T 3 -175.9587780 -0.546899E-04 0.207E-02 1.94 1.0 T 4 -175.9587736 0.435483E-05 0.234E-02 1.94 1.0 T 5 -175.9587818 -0.814629E-05 0.359E-03 1.94 2.5 T 6 -175.9587821 -0.336190E-06 0.173E-03 1.94 5.1 T 7 -175.9587821 0.597595E-09 0.114E-03 1.94 7.8 T 8 -175.9587821 -0.166052E-07 0.547E-04 1.94 16.2 T 9 -175.9587821 -0.502214E-08 0.209E-04 1.94 42.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.075 sec * total energy : -173.9115080 Eh change -0.1194039E-03 Eh gradient norm : 0.0051891 Eh/α predicted -0.1062317E-03 ( -11.03%) displ. norm : 0.3410627 α lambda -0.1243467E-03 maximum displ.: 0.1442858 α in ANC's #2, #13, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -175.9579310 -0.175958E+03 0.353E-02 1.93 0.0 T 2 -175.9579180 0.129965E-04 0.492E-02 1.93 1.0 T 3 -175.9579370 -0.190014E-04 0.155E-02 1.93 1.0 T 4 -175.9579342 0.277839E-05 0.152E-02 1.93 1.0 T 5 -175.9579378 -0.360989E-05 0.353E-03 1.93 2.5 T 6 -175.9579382 -0.360559E-06 0.119E-03 1.93 7.4 T 7 -175.9579382 -0.368635E-08 0.894E-04 1.93 9.9 T 8 -175.9579382 -0.355570E-08 0.412E-04 1.93 21.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.075 sec * total energy : -173.9116041 Eh change -0.9612956E-04 Eh gradient norm : 0.0045231 Eh/α predicted -0.6941095E-04 ( -27.79%) displ. norm : 0.3617596 α lambda -0.1835573E-03 maximum displ.: 0.1731562 α in ANC's #2, #13, #3, ... * RMSD in coord.: 0.5520928 α energy gain -0.2381008E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9913706253885581E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010018 0.010041 0.010065 0.010157 0.010210 0.010255 0.010290 0.010362 0.010408 0.010558 0.010624 Highest eigenvalues 2.166471 2.178373 2.185293 2.504268 2.525770 2.533617 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -175.9622140 -0.175962E+03 0.353E-02 1.93 0.0 T 2 -175.9622137 0.287017E-06 0.406E-02 1.93 1.0 T 3 -175.9622213 -0.755127E-05 0.187E-02 1.93 1.0 T 4 -175.9622213 -0.192250E-08 0.933E-03 1.93 1.0 T 5 -175.9622219 -0.647390E-06 0.601E-03 1.93 1.5 T 6 -175.9622228 -0.863150E-06 0.115E-03 1.93 7.7 T 7 -175.9622228 -0.676778E-09 0.118E-03 1.93 7.5 T 8 -175.9622228 -0.844585E-08 0.428E-04 1.93 20.6 T 9 -175.9622228 -0.217014E-08 0.134E-04 1.93 65.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.075 sec * total energy : -173.9117143 Eh change -0.1102357E-03 Eh gradient norm : 0.0061990 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0590716 α lambda -0.7747189E-04 maximum displ.: 0.0252786 α in ANC's #3, #38, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -175.9601346 -0.175960E+03 0.297E-02 1.93 0.0 T 2 -175.9601223 0.123064E-04 0.557E-02 1.93 1.0 T 3 -175.9601401 -0.177736E-04 0.615E-03 1.93 1.4 T 4 -175.9601395 0.539740E-06 0.855E-03 1.93 1.0 T 5 -175.9601402 -0.730484E-06 0.157E-03 1.93 5.6 T 6 -175.9601403 -0.175884E-07 0.128E-03 1.93 6.9 T 7 -175.9601403 -0.216153E-07 0.375E-04 1.93 23.5 T 8 -175.9601403 -0.959346E-09 0.144E-04 1.93 61.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.075 sec * total energy : -173.9117845 Eh change -0.7020474E-04 Eh gradient norm : 0.0025595 Eh/α predicted -0.4912722E-04 ( -30.02%) displ. norm : 0.1388121 α lambda -0.1270955E-03 maximum displ.: 0.0644569 α in ANC's #3, #6, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -175.9573273 -0.175957E+03 0.384E-02 1.93 0.0 T 2 -175.9573070 0.203062E-04 0.708E-02 1.93 1.0 T 3 -175.9573379 -0.309044E-04 0.995E-03 1.93 1.0 T 4 -175.9573370 0.848019E-06 0.118E-02 1.93 1.0 T 5 -175.9573381 -0.110829E-05 0.280E-03 1.93 3.2 T 6 -175.9573383 -0.117161E-06 0.170E-03 1.93 5.2 T 7 -175.9573383 -0.304961E-07 0.839E-04 1.93 10.5 T 8 -175.9573383 -0.629282E-08 0.327E-04 1.93 27.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.076 sec * total energy : -173.9118320 Eh change -0.4748861E-04 Eh gradient norm : 0.0054955 Eh/α predicted -0.6478098E-04 ( 36.41%) displ. norm : 0.1274605 α lambda -0.1140202E-03 maximum displ.: 0.0619304 α in ANC's #3, #6, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -175.9571110 -0.175957E+03 0.207E-02 1.93 0.0 T 2 -175.9571045 0.655484E-05 0.278E-02 1.93 1.0 T 3 -175.9571138 -0.928331E-05 0.991E-03 1.93 1.0 T 4 -175.9571143 -0.523035E-06 0.643E-03 1.93 1.4 T 5 -175.9571148 -0.480979E-06 0.304E-03 1.93 2.9 T 6 -175.9571149 -0.112320E-06 0.758E-04 1.93 11.7 T 7 -175.9571149 -0.754005E-08 0.625E-04 1.93 14.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.075 sec * total energy : -173.9118960 Eh change -0.6392430E-04 Eh gradient norm : 0.0056913 Eh/α predicted -0.5794514E-04 ( -9.35%) displ. norm : 0.1075416 α lambda -0.7019320E-04 maximum displ.: 0.0568195 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -175.9587393 -0.175959E+03 0.186E-02 1.93 0.0 T 2 -175.9587344 0.486133E-05 0.320E-02 1.93 1.0 T 3 -175.9587418 -0.736810E-05 0.556E-03 1.93 1.6 T 4 -175.9587415 0.336792E-06 0.647E-03 1.93 1.4 T 5 -175.9587419 -0.450251E-06 0.191E-03 1.93 4.6 T 6 -175.9587420 -0.624977E-07 0.842E-04 1.93 10.5 T 7 -175.9587420 -0.870128E-08 0.417E-04 1.93 21.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.9119553 Eh change -0.5934733E-04 Eh gradient norm : 0.0033343 Eh/α predicted -0.3550637E-04 ( -40.17%) displ. norm : 0.2959160 α lambda -0.1485917E-03 maximum displ.: 0.1536442 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -175.9613927 -0.175961E+03 0.310E-02 1.93 0.0 T 2 -175.9613824 0.103425E-04 0.452E-02 1.93 1.0 T 3 -175.9613989 -0.165554E-04 0.135E-02 1.93 1.0 T 4 -175.9613983 0.638539E-06 0.113E-02 1.93 1.0 T 5 -175.9613995 -0.124832E-05 0.395E-03 1.93 2.2 T 6 -175.9613998 -0.273292E-06 0.135E-03 1.93 6.6 T 7 -175.9613998 -0.243828E-07 0.920E-04 1.93 9.6 T 8 -175.9613998 -0.546055E-08 0.323E-04 1.93 27.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.075 sec * total energy : -173.9120672 Eh change -0.1119175E-03 Eh gradient norm : 0.0029830 Eh/α predicted -0.8080535E-04 ( -27.80%) displ. norm : 0.3640147 α lambda -0.1214351E-03 maximum displ.: 0.1890547 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -175.9617777 -0.175962E+03 0.431E-02 1.92 0.0 T 2 -175.9617618 0.158697E-04 0.690E-02 1.92 1.0 T 3 -175.9617852 -0.233711E-04 0.154E-02 1.93 1.0 T 4 -175.9617843 0.836062E-06 0.147E-02 1.92 1.0 T 5 -175.9617857 -0.132446E-05 0.244E-03 1.92 3.6 T 6 -175.9617857 -0.640777E-07 0.150E-03 1.92 5.9 T 7 -175.9617858 -0.287907E-07 0.995E-04 1.92 8.9 T 8 -175.9617858 -0.109837E-07 0.275E-04 1.92 32.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.075 sec * total energy : -173.9121710 Eh change -0.1037455E-03 Eh gradient norm : 0.0043247 Eh/α predicted -0.6876342E-04 ( -33.72%) displ. norm : 0.4926257 α lambda -0.1675567E-03 maximum displ.: 0.2543571 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -175.9610446 -0.175961E+03 0.520E-02 1.92 0.0 T 2 -175.9610265 0.181163E-04 0.764E-02 1.92 1.0 T 3 -175.9610538 -0.272639E-04 0.210E-02 1.92 1.0 T 4 -175.9610533 0.470011E-06 0.164E-02 1.92 1.0 T 5 -175.9610547 -0.143983E-05 0.234E-03 1.92 3.8 T 6 -175.9610548 -0.593053E-07 0.108E-03 1.92 8.2 T 7 -175.9610548 0.182470E-07 0.112E-03 1.92 7.9 T 8 -175.9610548 -0.268323E-07 0.462E-04 1.92 19.1 T 9 -175.9610548 -0.576347E-08 0.112E-04 1.92 79.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9123223 Eh change -0.1513026E-03 Eh gradient norm : 0.0046073 Eh/α predicted -0.1041109E-03 ( -31.19%) displ. norm : 0.6252440 α lambda -0.2415656E-03 maximum displ.: 0.3228616 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -175.9590296 -0.175959E+03 0.649E-02 1.91 0.0 T 2 -175.9589950 0.345841E-04 0.926E-02 1.91 1.0 T 3 -175.9590444 -0.494209E-04 0.271E-02 1.91 1.0 T 4 -175.9590392 0.520763E-05 0.242E-02 1.91 1.0 T 5 -175.9590468 -0.753474E-05 0.303E-03 1.91 2.9 T 6 -175.9590468 -0.811234E-07 0.256E-03 1.91 3.5 T 7 -175.9590469 -0.662776E-07 0.125E-03 1.91 7.1 T 8 -175.9590469 -0.216479E-07 0.369E-04 1.91 23.9 T 9 -175.9590469 -0.289816E-08 0.158E-04 1.91 56.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.075 sec * total energy : -173.9125327 Eh change -0.2103913E-03 Eh gradient norm : 0.0057683 Eh/α predicted -0.1680033E-03 ( -20.15%) displ. norm : 0.6054074 α lambda -0.2782124E-03 maximum displ.: 0.3167515 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -175.9579976 -0.175958E+03 0.571E-02 1.91 0.0 T 2 -175.9579660 0.316259E-04 0.737E-02 1.90 1.0 T 3 -175.9580078 -0.418168E-04 0.266E-02 1.91 1.0 T 4 -175.9579983 0.953980E-05 0.256E-02 1.91 1.0 T 5 -175.9580121 -0.137814E-04 0.262E-03 1.91 3.4 T 6 -175.9580121 -0.719601E-07 0.242E-03 1.91 3.7 T 7 -175.9580122 -0.282104E-07 0.102E-03 1.91 8.7 T 8 -175.9580122 -0.100299E-07 0.330E-04 1.91 26.8 T 9 -175.9580122 -0.112308E-08 0.176E-04 1.91 50.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.075 sec * total energy : -173.9127658 Eh change -0.2331485E-03 Eh gradient norm : 0.0070992 Eh/α predicted -0.1900943E-03 ( -18.47%) displ. norm : 0.5510620 α lambda -0.3005991E-03 maximum displ.: 0.2937068 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -175.9587572 -0.175959E+03 0.560E-02 1.91 0.0 T 2 -175.9587296 0.276110E-04 0.776E-02 1.90 1.0 T 3 -175.9587679 -0.382513E-04 0.231E-02 1.91 1.0 T 4 -175.9587562 0.116798E-04 0.246E-02 1.91 1.0 T 5 -175.9587704 -0.142043E-04 0.240E-03 1.91 3.7 T 6 -175.9587705 -0.752369E-07 0.189E-03 1.91 4.7 T 7 -175.9587705 -0.129847E-07 0.113E-03 1.91 7.8 T 8 -175.9587705 -0.112549E-07 0.359E-04 1.91 24.6 T 9 -175.9587705 -0.924587E-09 0.222E-04 1.91 39.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.076 sec * total energy : -173.9130076 Eh change -0.2417543E-03 Eh gradient norm : 0.0062296 Eh/α predicted -0.1959421E-03 ( -18.95%) displ. norm : 0.6290215 α lambda -0.2793879E-03 maximum displ.: 0.3410746 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -175.9569856 -0.175957E+03 0.624E-02 1.91 0.0 T 2 -175.9569648 0.208255E-04 0.866E-02 1.91 1.0 T 3 -175.9569966 -0.318574E-04 0.251E-02 1.91 1.0 T 4 -175.9569923 0.429692E-05 0.202E-02 1.91 1.0 T 5 -175.9569981 -0.580630E-05 0.340E-03 1.91 2.6 T 6 -175.9569983 -0.158531E-06 0.164E-03 1.91 5.4 T 7 -175.9569983 0.223355E-08 0.149E-03 1.91 5.9 T 8 -175.9569983 -0.386221E-07 0.343E-04 1.91 25.8 T 9 -175.9569983 -0.961791E-09 0.246E-04 1.91 35.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9132476 Eh change -0.2400427E-03 Eh gradient norm : 0.0068617 Eh/α predicted -0.1949738E-03 ( -18.78%) displ. norm : 0.5715911 α lambda -0.3388322E-03 maximum displ.: 0.3208303 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -175.9624526 -0.175962E+03 0.540E-02 1.92 0.0 T 2 -175.9624373 0.152379E-04 0.708E-02 1.92 1.0 T 3 -175.9624646 -0.272898E-04 0.231E-02 1.92 1.0 T 4 -175.9624602 0.442264E-05 0.151E-02 1.92 1.0 T 5 -175.9624649 -0.468296E-05 0.685E-03 1.92 1.3 T 6 -175.9624668 -0.188718E-05 0.172E-03 1.92 5.1 T 7 -175.9624668 -0.368811E-08 0.126E-03 1.92 7.0 T 8 -175.9624668 -0.166810E-07 0.419E-04 1.92 21.1 T 9 -175.9624668 -0.255301E-08 0.215E-04 1.92 41.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9134807 Eh change -0.2331361E-03 Eh gradient norm : 0.0058331 Eh/α predicted -0.2247678E-03 ( -3.59%) displ. norm : 0.7048619 α lambda -0.3270145E-03 maximum displ.: 0.3891694 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -175.9567766 -0.175957E+03 0.888E-02 1.92 0.0 T 2 -175.9567058 0.708761E-04 0.146E-01 1.91 1.0 T 3 -175.9568079 -0.102140E-03 0.277E-02 1.92 1.0 T 4 -175.9568024 0.552721E-05 0.295E-02 1.92 1.0 T 5 -175.9568096 -0.720302E-05 0.383E-03 1.92 2.3 T 6 -175.9568097 -0.147220E-06 0.243E-03 1.92 3.6 T 7 -175.9568098 -0.742411E-07 0.170E-03 1.92 5.2 T 8 -175.9568098 -0.541257E-07 0.491E-04 1.92 18.0 T 9 -175.9568098 -0.150871E-08 0.415E-04 1.92 21.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.075 sec * total energy : -173.9137156 Eh change -0.2348901E-03 Eh gradient norm : 0.0080984 Eh/α predicted -0.2447441E-03 ( 4.20%) displ. norm : 0.5286516 α lambda -0.2823403E-03 maximum displ.: 0.3040701 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -175.9576046 -0.175958E+03 0.358E-02 1.92 0.0 T 2 -175.9575884 0.162092E-04 0.296E-02 1.92 1.0 T 3 -175.9575711 0.173342E-04 0.318E-02 1.92 1.0 T 4 -175.9576118 -0.407384E-04 0.120E-02 1.92 1.0 T 5 -175.9576137 -0.185366E-05 0.547E-03 1.92 1.6 T 6 -175.9576140 -0.311511E-06 0.903E-04 1.92 9.8 T 7 -175.9576140 -0.183357E-08 0.819E-04 1.92 10.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.075 sec * total energy : -173.9139156 Eh change -0.1999493E-03 Eh gradient norm : 0.0079691 Eh/α predicted -0.1806291E-03 ( -9.66%) displ. norm : 0.4921404 α lambda -0.3386840E-03 maximum displ.: 0.2973305 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -175.9643529 -0.175964E+03 0.616E-02 1.92 0.0 T 2 -175.9643140 0.389358E-04 0.104E-01 1.92 1.0 T 3 -175.9643763 -0.623274E-04 0.180E-02 1.92 1.0 T 4 -175.9643751 0.124951E-05 0.172E-02 1.92 1.0 T 5 -175.9643771 -0.199283E-05 0.355E-03 1.92 2.5 T 6 -175.9643772 -0.157975E-06 0.172E-03 1.92 5.1 T 7 -175.9643773 -0.261678E-07 0.146E-03 1.92 6.1 T 8 -175.9643773 -0.263187E-07 0.404E-04 1.92 21.9 T 9 -175.9643773 -0.786514E-09 0.341E-04 1.92 25.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.076 sec * total energy : -173.9141248 Eh change -0.2092263E-03 Eh gradient norm : 0.0060524 Eh/α predicted -0.2103576E-03 ( 0.54%) displ. norm : 0.6615367 α lambda -0.2584055E-03 maximum displ.: 0.3835188 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -175.9600951 -0.175960E+03 0.567E-02 1.92 0.0 T 2 -175.9600671 0.280524E-04 0.758E-02 1.92 1.0 T 3 -175.9601063 -0.392640E-04 0.256E-02 1.92 1.0 T 4 -175.9601001 0.622756E-05 0.246E-02 1.92 1.0 T 5 -175.9601094 -0.927252E-05 0.328E-03 1.92 2.7 T 6 -175.9601095 -0.164739E-06 0.211E-03 1.92 4.2 T 7 -175.9601096 -0.275730E-07 0.120E-03 1.92 7.4 T 8 -175.9601096 -0.141760E-07 0.404E-04 1.92 21.9 T 9 -175.9601096 -0.181251E-08 0.224E-04 1.92 39.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.075 sec * total energy : -173.9143424 Eh change -0.2175436E-03 Eh gradient norm : 0.0056368 Eh/α predicted -0.1857493E-03 ( -14.62%) displ. norm : 0.6346487 α lambda -0.2827339E-03 maximum displ.: 0.3823246 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -175.9598545 -0.175960E+03 0.487E-02 1.92 0.0 T 2 -175.9598135 0.409953E-04 0.607E-02 1.92 1.0 T 3 -175.9598639 -0.503534E-04 0.255E-02 1.92 1.0 T 4 -175.9598623 0.153033E-05 0.247E-02 1.92 1.0 T 5 -175.9598709 -0.858686E-05 0.339E-03 1.92 2.6 T 6 -175.9598710 -0.111908E-06 0.221E-03 1.92 4.0 T 7 -175.9598711 -0.257748E-07 0.952E-04 1.92 9.3 T 8 -175.9598711 -0.487262E-08 0.352E-04 1.92 25.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.075 sec * total energy : -173.9145757 Eh change -0.2333495E-03 Eh gradient norm : 0.0055085 Eh/α predicted -0.1983073E-03 ( -15.02%) displ. norm : 0.6989125 α lambda -0.2827714E-03 maximum displ.: 0.4258166 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -175.9592217 -0.175959E+03 0.660E-02 1.92 0.0 T 2 -175.9591426 0.791335E-04 0.103E-01 1.91 1.0 T 3 -175.9592461 -0.103439E-03 0.249E-02 1.92 1.0 T 4 -175.9592346 0.114487E-04 0.318E-02 1.92 1.0 T 5 -175.9592498 -0.152237E-04 0.369E-03 1.92 2.4 T 6 -175.9592500 -0.145488E-06 0.280E-03 1.92 3.2 T 7 -175.9592500 -0.485121E-07 0.110E-03 1.92 8.0 T 8 -175.9592500 -0.900528E-08 0.372E-04 1.92 23.8 T 9 -175.9592500 -0.113764E-08 0.309E-04 1.92 28.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.075 sec * total energy : -173.9148184 Eh change -0.2427119E-03 Eh gradient norm : 0.0054996 Eh/α predicted -0.2104517E-03 ( -13.29%) displ. norm : 0.6828773 α lambda -0.3159903E-03 maximum displ.: 0.4277762 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -175.9641337 -0.175964E+03 0.621E-02 1.92 0.0 T 2 -175.9640943 0.394189E-04 0.935E-02 1.92 1.0 T 3 -175.9641520 -0.577066E-04 0.241E-02 1.92 1.0 T 4 -175.9641450 0.702712E-05 0.273E-02 1.92 1.0 T 5 -175.9641542 -0.925714E-05 0.387E-03 1.92 2.3 T 6 -175.9641544 -0.206430E-06 0.239E-03 1.92 3.7 T 7 -175.9641545 -0.398628E-07 0.133E-03 1.92 6.6 T 8 -175.9641545 -0.206475E-07 0.431E-04 1.92 20.5 T 9 -175.9641545 -0.233615E-08 0.263E-04 1.92 33.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.075 sec * total energy : -173.9150711 Eh change -0.2526484E-03 Eh gradient norm : 0.0052074 Eh/α predicted -0.2316751E-03 ( -8.30%) displ. norm : 0.7584182 α lambda -0.3058721E-03 maximum displ.: 0.4712891 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -175.9635783 -0.175964E+03 0.659E-02 1.92 0.0 T 2 -175.9635468 0.314707E-04 0.973E-02 1.92 1.0 T 3 -175.9635979 -0.511315E-04 0.266E-02 1.92 1.0 T 4 -175.9635936 0.430316E-05 0.263E-02 1.92 1.0 T 5 -175.9635996 -0.596612E-05 0.557E-03 1.92 1.6 T 6 -175.9636001 -0.528720E-06 0.215E-03 1.92 4.1 T 7 -175.9636002 -0.190647E-07 0.171E-03 1.92 5.2 T 8 -175.9636002 -0.459239E-07 0.562E-04 1.92 15.7 T 9 -175.9636002 -0.397853E-08 0.343E-04 1.92 25.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.075 sec * total energy : -173.9153432 Eh change -0.2721634E-03 Eh gradient norm : 0.0045919 Eh/α predicted -0.2409072E-03 ( -11.48%) displ. norm : 0.7686352 α lambda -0.3234086E-03 maximum displ.: 0.4840423 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -175.9624002 -0.175962E+03 0.704E-02 1.92 0.0 T 2 -175.9623460 0.541484E-04 0.107E-01 1.92 1.0 T 3 -175.9624241 -0.780972E-04 0.286E-02 1.93 1.0 T 4 -175.9624170 0.712193E-05 0.316E-02 1.92 1.0 T 5 -175.9624269 -0.994798E-05 0.602E-03 1.92 1.5 T 6 -175.9624276 -0.651188E-06 0.235E-03 1.92 3.8 T 7 -175.9624276 -0.178223E-07 0.179E-03 1.92 4.9 T 8 -175.9624276 -0.448576E-07 0.581E-04 1.92 15.2 T 9 -175.9624276 -0.279232E-08 0.368E-04 1.92 24.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.075 sec * total energy : -173.9156270 Eh change -0.2838095E-03 Eh gradient norm : 0.0048871 Eh/α predicted -0.2572457E-03 ( -9.36%) displ. norm : 0.6952224 α lambda -0.3535320E-03 maximum displ.: 0.4437717 α in ANC's #3, #2, #6, ... * RMSD in coord.: 0.9468571 α energy gain -0.4022931E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032842817156129E-002 Lowest eigenvalues of input Hessian 0.010000 0.010029 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010073 0.010084 0.010165 0.010218 0.010279 0.010336 0.010343 0.010451 0.010463 0.010513 Highest eigenvalues 2.174159 2.189482 2.196818 2.524197 2.532089 2.542457 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -175.9713536 -0.175971E+03 0.593E-02 1.93 0.0 T 2 -175.9713541 -0.479017E-06 0.825E-02 1.93 1.0 T 3 -175.9713881 -0.340330E-04 0.281E-02 1.93 1.0 T 4 -175.9713875 0.611260E-06 0.179E-02 1.93 1.0 T 5 -175.9713894 -0.187603E-05 0.103E-02 1.93 1.0 T 6 -175.9713903 -0.926811E-06 0.219E-03 1.93 4.0 T 7 -175.9713904 -0.478443E-07 0.102E-03 1.93 8.6 T 8 -175.9713904 -0.163254E-08 0.100E-03 1.93 8.8 T 9 -175.9713904 -0.221046E-07 0.266E-04 1.93 33.2 T 10 -175.9713904 -0.248406E-10 0.246E-04 1.93 35.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.075 sec * total energy : -173.9158068 Eh change -0.1797312E-03 Eh gradient norm : 0.0104310 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0685643 α lambda -0.2029701E-03 maximum displ.: 0.0188774 α in ANC's #24, #4, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -175.9663862 -0.175966E+03 0.471E-02 1.94 0.0 T 2 -175.9663498 0.363852E-04 0.937E-02 1.93 1.0 T 3 -175.9664016 -0.518738E-04 0.947E-03 1.93 1.0 T 4 -175.9664011 0.529231E-06 0.115E-02 1.93 1.0 T 5 -175.9664020 -0.875898E-06 0.315E-03 1.93 2.8 T 6 -175.9664021 -0.149907E-06 0.161E-03 1.93 5.5 T 7 -175.9664022 -0.490720E-07 0.614E-04 1.93 14.4 T 8 -175.9664022 -0.429668E-08 0.274E-04 1.93 32.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.076 sec * total energy : -173.9159388 Eh change -0.1319889E-03 Eh gradient norm : 0.0030500 Eh/α predicted -0.1059409E-03 ( -19.74%) displ. norm : 0.0916687 α lambda -0.1020387E-03 maximum displ.: 0.0364532 α in ANC's #4, #6, #30, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -175.9629933 -0.175963E+03 0.211E-02 1.92 0.0 T 2 -175.9629845 0.879139E-05 0.374E-02 1.92 1.0 T 3 -175.9629986 -0.141103E-04 0.688E-03 1.92 1.3 T 4 -175.9629985 0.131696E-06 0.577E-03 1.92 1.5 T 5 -175.9629986 -0.782938E-07 0.370E-03 1.92 2.4 T 6 -175.9629988 -0.265490E-06 0.795E-04 1.92 11.1 T 7 -175.9629988 -0.642012E-08 0.600E-04 1.92 14.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.074 sec * total energy : -173.9159676 Eh change -0.2882086E-04 Eh gradient norm : 0.0046891 Eh/α predicted -0.5146513E-04 ( 78.57%) displ. norm : 0.1102269 α lambda -0.1184612E-03 maximum displ.: 0.0447711 α in ANC's #4, #6, #20, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -175.9612907 -0.175961E+03 0.249E-02 1.93 0.0 T 2 -175.9612844 0.632606E-05 0.376E-02 1.93 1.0 T 3 -175.9612959 -0.115043E-04 0.993E-03 1.93 1.0 T 4 -175.9612959 -0.212958E-07 0.727E-03 1.93 1.2 T 5 -175.9612962 -0.296880E-06 0.399E-03 1.93 2.2 T 6 -175.9612965 -0.281637E-06 0.926E-04 1.93 9.5 T 7 -175.9612965 -0.101564E-07 0.747E-04 1.93 11.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.075 sec * total energy : -173.9160164 Eh change -0.4882478E-04 Eh gradient norm : 0.0059503 Eh/α predicted -0.5995305E-04 ( 22.79%) displ. norm : 0.0794892 α lambda -0.7992494E-04 maximum displ.: 0.0341629 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -175.9630278 -0.175963E+03 0.249E-02 1.93 0.0 T 2 -175.9630196 0.828106E-05 0.486E-02 1.93 1.0 T 3 -175.9630317 -0.121019E-04 0.520E-03 1.93 1.7 T 4 -175.9630315 0.151686E-06 0.697E-03 1.93 1.3 T 5 -175.9630317 -0.237447E-06 0.102E-03 1.93 8.7 T 6 -175.9630318 -0.131824E-07 0.698E-04 1.93 12.7 T 7 -175.9630318 -0.498460E-08 0.407E-04 1.93 21.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.075 sec * total energy : -173.9160804 Eh change -0.6396634E-04 Eh gradient norm : 0.0032970 Eh/α predicted -0.4021539E-04 ( -37.13%) displ. norm : 0.2966529 α lambda -0.1800723E-03 maximum displ.: 0.1308600 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -175.9659009 -0.175966E+03 0.318E-02 1.93 0.0 T 2 -175.9658946 0.626676E-05 0.447E-02 1.93 1.0 T 3 -175.9659068 -0.121618E-04 0.146E-02 1.93 1.0 T 4 -175.9659060 0.735372E-06 0.134E-02 1.93 1.0 T 5 -175.9659074 -0.139102E-05 0.327E-03 1.93 2.7 T 6 -175.9659076 -0.186403E-06 0.127E-03 1.93 6.9 T 7 -175.9659076 -0.632801E-08 0.954E-04 1.93 9.3 T 8 -175.9659076 -0.943416E-08 0.437E-04 1.93 20.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.075 sec * total energy : -173.9162266 Eh change -0.1461968E-03 Eh gradient norm : 0.0044259 Eh/α predicted -0.9796123E-04 ( -32.99%) displ. norm : 0.5370705 α lambda -0.2436933E-03 maximum displ.: 0.2352491 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -175.9662721 -0.175966E+03 0.558E-02 1.92 0.0 T 2 -175.9662413 0.308678E-04 0.799E-02 1.92 1.0 T 3 -175.9662867 -0.454310E-04 0.258E-02 1.92 1.0 T 4 -175.9662849 0.180713E-05 0.243E-02 1.92 1.0 T 5 -175.9662891 -0.418373E-05 0.506E-03 1.92 1.7 T 6 -175.9662896 -0.487045E-06 0.205E-03 1.92 4.3 T 7 -175.9662896 -0.712777E-08 0.168E-03 1.92 5.2 T 8 -175.9662896 -0.319286E-07 0.642E-04 1.92 13.8 T 9 -175.9662896 -0.416611E-08 0.271E-04 1.92 32.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.076 sec * total energy : -173.9164335 Eh change -0.2069150E-03 Eh gradient norm : 0.0082874 Eh/α predicted -0.1569960E-03 ( -24.13%) displ. norm : 0.6476413 α lambda -0.3040643E-03 maximum displ.: 0.2861523 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -175.9649331 -0.175965E+03 0.620E-02 1.92 0.0 T 2 -175.9649097 0.234301E-04 0.860E-02 1.92 1.0 T 3 -175.9649510 -0.413179E-04 0.299E-02 1.92 1.0 T 4 -175.9649497 0.131361E-05 0.227E-02 1.92 1.0 T 5 -175.9649529 -0.319675E-05 0.772E-03 1.92 1.1 T 6 -175.9649539 -0.100372E-05 0.220E-03 1.92 4.0 T 7 -175.9649539 0.110484E-07 0.224E-03 1.92 4.0 T 8 -175.9649540 -0.652664E-07 0.578E-04 1.92 15.3 T 9 -175.9649540 -0.166861E-08 0.345E-04 1.92 25.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.076 sec * total energy : -173.9167150 Eh change -0.2814763E-03 Eh gradient norm : 0.0092474 Eh/α predicted -0.2158021E-03 ( -23.33%) displ. norm : 0.7277491 α lambda -0.4365386E-03 maximum displ.: 0.3273573 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -175.9628566 -0.175963E+03 0.690E-02 1.92 0.0 T 2 -175.9628362 0.203710E-04 0.102E-01 1.92 1.0 T 3 -175.9628825 -0.462842E-04 0.307E-02 1.92 1.0 T 4 -175.9628808 0.172368E-05 0.207E-02 1.92 1.0 T 5 -175.9628840 -0.323330E-05 0.928E-03 1.92 1.0 T 6 -175.9628848 -0.774283E-06 0.242E-03 1.92 3.7 T 7 -175.9628847 0.862175E-08 0.234E-03 1.92 3.8 T 8 -175.9628848 -0.564617E-07 0.763E-04 1.92 11.6 T 9 -175.9628848 -0.511119E-08 0.452E-04 1.92 19.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.076 sec * total energy : -173.9171317 Eh change -0.4166969E-03 Eh gradient norm : 0.0069780 Eh/α predicted -0.3338766E-03 ( -19.88%) displ. norm : 0.7533480 α lambda -0.6327126E-03 maximum displ.: 0.3486384 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -175.9626492 -0.175963E+03 0.753E-02 1.91 0.0 T 2 -175.9625830 0.662307E-04 0.127E-01 1.92 1.0 T 3 -175.9626963 -0.113361E-03 0.290E-02 1.92 1.0 T 4 -175.9626934 0.291794E-05 0.246E-02 1.92 1.0 T 5 -175.9626957 -0.227822E-05 0.117E-02 1.92 1.0 T 6 -175.9626986 -0.288883E-05 0.474E-03 1.92 1.9 T 7 -175.9626990 -0.479179E-06 0.278E-03 1.92 3.2 T 8 -175.9626991 -0.531714E-07 0.753E-04 1.92 11.7 T 9 -175.9626991 -0.318212E-08 0.650E-04 1.92 13.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.076 sec * total energy : -173.9177014 Eh change -0.5697182E-03 Eh gradient norm : 0.0070713 Eh/α predicted -0.4959072E-03 ( -12.96%) displ. norm : 0.8572094 α lambda -0.7071555E-03 maximum displ.: 0.4000328 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -175.9582077 -0.175958E+03 0.986E-02 1.91 0.0 T 2 -175.9580984 0.109269E-03 0.179E-01 1.91 1.0 T 3 -175.9582723 -0.173910E-03 0.325E-02 1.91 1.0 T 4 -175.9582698 0.254404E-05 0.276E-02 1.91 1.0 T 5 -175.9582736 -0.386679E-05 0.105E-02 1.91 1.0 T 6 -175.9582751 -0.145924E-05 0.448E-03 1.91 2.0 T 7 -175.9582755 -0.381104E-06 0.346E-03 1.91 2.6 T 8 -175.9582757 -0.180160E-06 0.879E-04 1.91 10.1 T 9 -175.9582757 -0.366893E-08 0.671E-04 1.91 13.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.075 sec * total energy : -173.9184263 Eh change -0.7249643E-03 Eh gradient norm : 0.0138985 Eh/α predicted -0.6133920E-03 ( -15.39%) displ. norm : 0.8453007 α lambda -0.8036238E-03 maximum displ.: 0.3951800 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -175.9531590 -0.175953E+03 0.863E-02 1.90 0.0 T 2 -175.9531192 0.397950E-04 0.140E-01 1.90 1.0 T 3 -175.9532093 -0.901045E-04 0.342E-02 1.90 1.0 T 4 -175.9532066 0.276136E-05 0.268E-02 1.90 1.0 T 5 -175.9532118 -0.525377E-05 0.118E-02 1.90 1.0 T 6 -175.9532131 -0.129578E-05 0.348E-03 1.90 2.5 T 7 -175.9532131 0.104015E-07 0.338E-03 1.90 2.6 T 8 -175.9532132 -0.109272E-06 0.128E-03 1.90 6.9 T 9 -175.9532132 -0.912036E-08 0.823E-04 1.90 10.7 T 10 -175.9532133 -0.169948E-07 0.388E-04 1.90 22.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.076 sec * total energy : -173.9193234 Eh change -0.8970560E-03 Eh gradient norm : 0.0185515 Eh/α predicted -0.6889227E-03 ( -23.20%) displ. norm : 0.7628679 α lambda -0.1054655E-02 maximum displ.: 0.3567616 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -175.9500149 -0.175950E+03 0.907E-02 1.89 0.0 T 2 -175.9499513 0.636553E-04 0.160E-01 1.89 1.0 T 3 -175.9500721 -0.120797E-03 0.311E-02 1.89 1.0 T 4 -175.9500687 0.339516E-05 0.302E-02 1.89 1.0 T 5 -175.9500745 -0.580855E-05 0.111E-02 1.89 1.0 T 6 -175.9500760 -0.149584E-05 0.393E-03 1.89 2.2 T 7 -175.9500759 0.512760E-07 0.391E-03 1.89 2.3 T 8 -175.9500761 -0.198064E-06 0.140E-03 1.89 6.3 T 9 -175.9500761 0.729017E-10 0.965E-04 1.89 9.2 T 10 -175.9500762 -0.380696E-07 0.463E-04 1.89 19.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.076 sec * total energy : -173.9204205 Eh change -0.1097148E-02 Eh gradient norm : 0.0228138 Eh/α predicted -0.8342178E-03 ( -23.96%) displ. norm : 0.6958812 α lambda -0.1160972E-02 maximum displ.: 0.3270642 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -175.9485899 -0.175949E+03 0.790E-02 1.88 0.0 T 2 -175.9485268 0.631248E-04 0.135E-01 1.87 1.0 T 3 -175.9486460 -0.119250E-03 0.293E-02 1.88 1.0 T 4 -175.9486397 0.638017E-05 0.340E-02 1.88 1.0 T 5 -175.9486476 -0.794110E-05 0.131E-02 1.88 1.0 T 6 -175.9486505 -0.294852E-05 0.383E-03 1.88 2.3 T 7 -175.9486505 0.845925E-07 0.412E-03 1.88 2.1 T 8 -175.9486507 -0.248093E-06 0.122E-03 1.88 7.3 T 9 -175.9486507 0.245435E-07 0.108E-03 1.88 8.1 T 10 -175.9486507 -0.504911E-07 0.439E-04 1.88 20.1 T 11 -175.9486507 -0.335419E-08 0.174E-04 1.88 50.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.076 sec * total energy : -173.9215855 Eh change -0.1164998E-02 Eh gradient norm : 0.0247997 Eh/α predicted -0.8615900E-03 ( -26.04%) displ. norm : 0.7603750 α lambda -0.3600566E-02 maximum displ.: 0.3259027 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -176.0095018 -0.176010E+03 0.170E-01 1.88 0.0 T 2 -176.0068977 0.260404E-02 0.252E-01 1.82 1.0 T 3 -176.0100043 -0.310662E-02 0.936E-02 1.86 1.0 T 4 -176.0101903 -0.185950E-03 0.991E-02 1.85 1.0 T 5 -176.0102509 -0.605807E-04 0.123E-02 1.85 1.0 T 6 -176.0102542 -0.331368E-05 0.104E-02 1.85 1.0 T 7 -176.0102539 0.246411E-06 0.711E-03 1.85 1.2 T 8 -176.0102552 -0.129455E-05 0.227E-03 1.85 3.9 T 9 -176.0102552 -0.420187E-09 0.242E-03 1.85 3.7 T 10 -176.0102553 -0.521098E-07 0.110E-03 1.85 8.0 T 11 -176.0102553 -0.468273E-07 0.415E-04 1.85 21.3 T 12 -176.0102553 -0.993253E-09 0.375E-04 1.85 23.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.076 sec * total energy : -173.9203890 Eh change 0.1196495E-02 Eh gradient norm : 0.0537307 Eh/α predicted -0.2841175E-02 (-337.46%) displ. norm : 0.3849001 α lambda -0.5529188E-02 maximum displ.: 0.1296217 α in ANC's #16, #17, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -175.9695285 -0.175970E+03 0.159E-01 1.84 0.0 T 2 -175.9689384 0.590146E-03 0.320E-01 1.86 1.0 T 3 -175.9697544 -0.816037E-03 0.394E-02 1.85 1.0 T 4 -175.9697395 0.148830E-04 0.412E-02 1.85 1.0 T 5 -175.9697563 -0.167646E-04 0.143E-02 1.85 1.0 T 6 -175.9697603 -0.403494E-05 0.726E-03 1.85 1.2 T 7 -175.9697610 -0.660726E-06 0.268E-03 1.85 3.3 T 8 -175.9697610 -0.334014E-07 0.113E-03 1.85 7.8 T 9 -175.9697610 0.436916E-08 0.146E-03 1.85 6.1 T 10 -175.9697610 -0.195349E-07 0.318E-04 1.85 27.8 T 11 -175.9697610 -0.178861E-08 0.156E-04 1.85 56.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.077 sec * total energy : -173.9237813 Eh change -0.3392251E-02 Eh gradient norm : 0.0157713 Eh/α predicted -0.3174156E-02 ( -6.43%) displ. norm : 0.7783126 α lambda -0.1679969E-02 maximum displ.: 0.3565711 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -175.9551443 -0.175955E+03 0.114E-01 1.85 0.0 T 2 -175.9550302 0.114101E-03 0.232E-01 1.85 1.0 T 3 -175.9552715 -0.241279E-03 0.341E-02 1.86 1.0 T 4 -175.9552627 0.873716E-05 0.342E-02 1.86 1.0 T 5 -175.9552761 -0.134096E-04 0.209E-02 1.85 1.0 T 6 -175.9552795 -0.334200E-05 0.406E-03 1.85 2.2 T 7 -175.9552796 -0.814952E-07 0.330E-03 1.85 2.7 T 8 -175.9552796 -0.362650E-07 0.251E-03 1.85 3.5 T 9 -175.9552796 -0.409418E-07 0.964E-04 1.85 9.2 T 10 -175.9552796 -0.650252E-08 0.651E-04 1.85 13.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.076 sec * total energy : -173.9250185 Eh change -0.1237251E-02 Eh gradient norm : 0.0134165 Eh/α predicted -0.1348828E-02 ( 9.02%) displ. norm : 0.4954490 α lambda -0.1160620E-02 maximum displ.: 0.2519767 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -175.9496122 -0.175950E+03 0.115E-01 1.88 0.0 T 2 -175.9493850 0.227294E-03 0.255E-01 1.88 1.0 T 3 -175.9497289 -0.343918E-03 0.247E-02 1.88 1.0 T 4 -175.9497282 0.659218E-06 0.169E-02 1.88 1.0 T 5 -175.9497207 0.753996E-05 0.155E-02 1.87 1.0 T 6 -175.9497335 -0.128681E-04 0.420E-03 1.88 2.1 T 7 -175.9497337 -0.206959E-06 0.311E-03 1.88 2.8 T 8 -175.9497338 -0.874400E-07 0.104E-03 1.87 8.5 T 9 -175.9497339 -0.260261E-07 0.436E-04 1.88 20.3 T 10 -175.9497339 -0.405925E-08 0.310E-04 1.87 28.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -173.9258723 Eh change -0.8537064E-03 Eh gradient norm : 0.0172025 Eh/α predicted -0.7227571E-03 ( -15.34%) displ. norm : 0.6373052 α lambda -0.1297152E-02 maximum displ.: 0.3337360 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -175.9553365 -0.175955E+03 0.906E-02 1.89 0.0 T 2 -175.9552180 0.118482E-03 0.201E-01 1.89 1.0 T 3 -175.9554281 -0.210055E-03 0.249E-02 1.89 1.0 T 4 -175.9554239 0.417166E-05 0.237E-02 1.89 1.0 T 5 -175.9554120 0.119526E-04 0.183E-02 1.88 1.0 T 6 -175.9554337 -0.217560E-04 0.453E-03 1.89 2.0 T 7 -175.9554335 0.217554E-06 0.387E-03 1.89 2.3 T 8 -175.9554341 -0.616865E-06 0.135E-03 1.89 6.5 T 9 -175.9554342 -0.214321E-07 0.841E-04 1.89 10.5 T 10 -175.9554342 -0.689249E-08 0.447E-04 1.89 19.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.076 sec * total energy : -173.9269545 Eh change -0.1082263E-02 Eh gradient norm : 0.0127410 Eh/α predicted -0.9120040E-03 ( -15.73%) displ. norm : 0.5760710 α lambda -0.1668593E-02 maximum displ.: 0.2514594 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -175.9721445 -0.175972E+03 0.106E-01 1.92 0.0 T 2 -175.9719689 0.175638E-03 0.195E-01 1.93 1.0 T 3 -175.9722920 -0.323074E-03 0.341E-02 1.92 1.0 T 4 -175.9722874 0.454898E-05 0.280E-02 1.92 1.0 T 5 -175.9722903 -0.292083E-05 0.206E-02 1.92 1.0 T 6 -175.9723005 -0.102013E-04 0.500E-03 1.92 1.8 T 7 -175.9723007 -0.200571E-06 0.428E-03 1.92 2.1 T 8 -175.9723009 -0.126421E-06 0.129E-03 1.92 6.8 T 9 -175.9723008 0.109761E-07 0.110E-03 1.92 8.1 T 10 -175.9723009 -0.290198E-07 0.503E-04 1.92 17.6 T 11 -175.9723009 -0.399714E-08 0.188E-04 1.92 46.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.074 sec * total energy : -173.9272826 Eh change -0.3281053E-03 Eh gradient norm : 0.0243775 Eh/α predicted -0.1111164E-02 ( 238.66%) displ. norm : 0.5522458 α lambda -0.2065155E-02 maximum displ.: 0.2793612 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -175.9736385 -0.175974E+03 0.125E-01 1.90 0.0 T 2 -175.9734700 0.168460E-03 0.253E-01 1.91 1.0 T 3 -175.9737441 -0.274095E-03 0.283E-02 1.91 1.0 T 4 -175.9737328 0.113257E-04 0.213E-02 1.91 1.0 T 5 -175.9737422 -0.933279E-05 0.119E-02 1.91 1.0 T 6 -175.9737473 -0.515659E-05 0.618E-03 1.91 1.4 T 7 -175.9737488 -0.150339E-05 0.360E-03 1.91 2.5 T 8 -175.9737489 -0.982789E-07 0.144E-03 1.91 6.1 T 9 -175.9737489 -0.198755E-07 0.975E-04 1.91 9.1 T 10 -175.9737489 -0.297874E-08 0.653E-04 1.91 13.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.073 sec * total energy : -173.9284099 Eh change -0.1127237E-02 Eh gradient norm : 0.0182688 Eh/α predicted -0.1347511E-02 ( 19.54%) displ. norm : 0.5705726 α lambda -0.1248488E-02 maximum displ.: 0.2996292 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -175.9661706 -0.175966E+03 0.547E-02 1.90 0.0 T 2 -175.9661848 -0.142574E-04 0.728E-02 1.91 1.0 T 3 -175.9662182 -0.334101E-04 0.297E-02 1.91 1.0 T 4 -175.9662162 0.208196E-05 0.180E-02 1.91 1.0 T 5 -175.9662198 -0.361823E-05 0.125E-02 1.90 1.0 T 6 -175.9662218 -0.203832E-05 0.363E-03 1.91 2.4 T 7 -175.9662220 -0.171424E-06 0.260E-03 1.91 3.4 T 8 -175.9662221 -0.103637E-06 0.150E-03 1.91 5.9 T 9 -175.9662221 -0.366205E-07 0.730E-04 1.91 12.1 T 10 -175.9662221 -0.892669E-09 0.532E-04 1.91 16.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.073 sec * total energy : -173.9291936 Eh change -0.7837405E-03 Eh gradient norm : 0.0106098 Eh/α predicted -0.8274806E-03 ( 5.58%) displ. norm : 0.6337970 α lambda -0.9994854E-03 maximum displ.: 0.3298375 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -175.9625582 -0.175963E+03 0.965E-02 1.92 0.0 T 2 -175.9623505 0.207758E-03 0.214E-01 1.93 1.0 T 3 -175.9626405 -0.290005E-03 0.244E-02 1.92 1.0 T 4 -175.9626329 0.755447E-05 0.241E-02 1.92 1.0 T 5 -175.9626346 -0.165355E-05 0.158E-02 1.92 1.0 T 6 -175.9626433 -0.869919E-05 0.453E-03 1.92 2.0 T 7 -175.9626435 -0.219225E-06 0.258E-03 1.92 3.4 T 8 -175.9626435 -0.335702E-07 0.114E-03 1.92 7.7 T 9 -175.9626435 0.230088E-08 0.765E-04 1.92 11.6 T 10 -175.9626436 -0.521374E-07 0.303E-04 1.92 29.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.073 sec * total energy : -173.9300513 Eh change -0.8577371E-03 Eh gradient norm : 0.0079831 Eh/α predicted -0.7005027E-03 ( -18.33%) displ. norm : 0.6799808 α lambda -0.1223587E-02 maximum displ.: 0.3492130 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -175.9664124 -0.175966E+03 0.978E-02 1.94 0.0 T 2 -175.9662860 0.126441E-03 0.188E-01 1.94 1.0 T 3 -175.9664612 -0.175223E-03 0.283E-02 1.94 1.0 T 4 -175.9664494 0.117923E-04 0.310E-02 1.94 1.0 T 5 -175.9664624 -0.129406E-04 0.600E-03 1.94 1.5 T 6 -175.9664627 -0.348912E-06 0.501E-03 1.94 1.8 T 7 -175.9664633 -0.580421E-06 0.161E-03 1.94 5.5 T 8 -175.9664633 0.242304E-07 0.118E-03 1.94 7.5 T 9 -175.9664633 -0.456629E-07 0.491E-04 1.94 18.0 T 10 -175.9664633 -0.237185E-08 0.272E-04 1.94 32.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.073 sec * total energy : -173.9310077 Eh change -0.9563148E-03 Eh gradient norm : 0.0072554 Eh/α predicted -0.8946878E-03 ( -6.44%) displ. norm : 0.7944789 α lambda -0.9404244E-03 maximum displ.: 0.4238136 α in ANC's #4, #1, #6, ... * RMSD in coord.: 1.0553059 α energy gain -0.1538061E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9580978994268533E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010057 0.010145 0.010188 0.010226 0.010316 0.010364 0.010462 0.010504 0.010552 0.010728 Highest eigenvalues 2.129663 2.166957 2.179895 2.501611 2.504158 2.516106 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -175.9655160 -0.175966E+03 0.991E-02 1.95 0.0 T 2 -175.9653913 0.124752E-03 0.200E-01 1.96 1.0 T 3 -175.9655757 -0.184420E-03 0.281E-02 1.95 1.0 T 4 -175.9655627 0.129707E-04 0.269E-02 1.95 1.0 T 5 -175.9655731 -0.104109E-04 0.123E-02 1.95 1.0 T 6 -175.9655777 -0.460172E-05 0.491E-03 1.95 1.8 T 7 -175.9655785 -0.809904E-06 0.247E-03 1.95 3.6 T 8 -175.9655786 -0.158304E-07 0.105E-03 1.95 8.4 T 9 -175.9655785 0.220051E-07 0.863E-04 1.95 10.2 T 10 -175.9655786 -0.622701E-07 0.332E-04 1.95 26.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.073 sec * total energy : -173.9318274 Eh change -0.8197312E-03 Eh gradient norm : 0.0085081 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1246000 α lambda -0.2919050E-03 maximum displ.: 0.0601892 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -175.9686442 -0.175969E+03 0.158E-02 1.96 0.0 T 2 -175.9686430 0.116444E-05 0.156E-02 1.96 1.0 T 3 -175.9686450 -0.195256E-05 0.105E-02 1.96 1.0 T 4 -175.9686456 -0.572360E-06 0.810E-03 1.96 1.1 T 5 -175.9686468 -0.123852E-05 0.258E-03 1.96 3.4 T 6 -175.9686469 -0.702080E-07 0.688E-04 1.96 12.9 T 7 -175.9686469 0.288580E-08 0.665E-04 1.96 13.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9320695 Eh change -0.2420910E-03 Eh gradient norm : 0.0038860 Eh/α predicted -0.1482188E-03 ( -38.78%) displ. norm : 0.3957661 α lambda -0.6574042E-03 maximum displ.: 0.1871195 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -175.9733452 -0.175973E+03 0.758E-02 2.00 0.0 T 2 -175.9732915 0.536702E-04 0.131E-01 2.00 1.0 T 3 -175.9733767 -0.851333E-04 0.237E-02 2.00 1.0 T 4 -175.9733718 0.483805E-05 0.277E-02 1.99 1.0 T 5 -175.9733785 -0.668617E-05 0.470E-03 2.00 1.9 T 6 -175.9733788 -0.244122E-06 0.396E-03 2.00 2.2 T 7 -175.9733789 -0.118394E-06 0.163E-03 2.00 5.4 T 8 -175.9733789 -0.270599E-07 0.634E-04 2.00 13.9 T 9 -175.9733789 0.147334E-07 0.607E-04 2.00 14.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9324581 Eh change -0.3886265E-03 Eh gradient norm : 0.0092886 Eh/α predicted -0.3802669E-03 ( -2.15%) displ. norm : 0.4237986 α lambda -0.5914444E-03 maximum displ.: 0.2041851 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -175.9726674 -0.175973E+03 0.592E-02 2.00 0.0 T 2 -175.9725747 0.926563E-04 0.895E-02 2.00 1.0 T 3 -175.9726979 -0.123186E-03 0.260E-02 2.01 1.0 T 4 -175.9726942 0.376264E-05 0.309E-02 2.00 1.0 T 5 -175.9727058 -0.116459E-04 0.582E-03 2.00 1.5 T 6 -175.9727062 -0.438569E-06 0.286E-03 2.00 3.1 T 7 -175.9727063 -0.109272E-06 0.153E-03 2.00 5.8 T 8 -175.9727064 -0.374519E-07 0.738E-04 2.00 12.0 T 9 -175.9727064 -0.491303E-08 0.441E-04 2.00 20.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9328091 Eh change -0.3510081E-03 Eh gradient norm : 0.0112320 Eh/α predicted -0.3488359E-03 ( -0.62%) displ. norm : 0.3439520 α lambda -0.3774416E-03 maximum displ.: 0.1718634 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -175.9707254 -0.175971E+03 0.543E-02 2.02 0.0 T 2 -175.9706958 0.295511E-04 0.102E-01 2.03 1.0 T 3 -175.9707400 -0.441555E-04 0.150E-02 2.02 1.0 T 4 -175.9707379 0.206831E-05 0.173E-02 2.02 1.0 T 5 -175.9707403 -0.241632E-05 0.399E-03 2.02 2.2 T 6 -175.9707406 -0.262337E-06 0.184E-03 2.02 4.8 T 7 -175.9707407 -0.889584E-07 0.128E-03 2.02 6.9 T 8 -175.9707407 -0.290220E-07 0.445E-04 2.02 19.9 T 9 -175.9707407 0.626025E-08 0.384E-04 2.02 23.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9331439 Eh change -0.3347689E-03 Eh gradient norm : 0.0083725 Eh/α predicted -0.2110593E-03 ( -36.95%) displ. norm : 0.5295593 α lambda -0.6776494E-03 maximum displ.: 0.2683317 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -175.9680276 -0.175968E+03 0.633E-02 2.04 0.0 T 2 -175.9679520 0.755569E-04 0.123E-01 2.05 1.0 T 3 -175.9680712 -0.119180E-03 0.209E-02 2.04 1.0 T 4 -175.9680679 0.328644E-05 0.221E-02 2.04 1.0 T 5 -175.9680699 -0.201781E-05 0.121E-02 2.04 1.0 T 6 -175.9680735 -0.353667E-05 0.287E-03 2.05 3.1 T 7 -175.9680736 -0.101984E-06 0.216E-03 2.04 4.1 T 8 -175.9680736 -0.322292E-07 0.617E-04 2.04 14.3 T 9 -175.9680736 0.212015E-08 0.466E-04 2.04 19.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9336810 Eh change -0.5371124E-03 Eh gradient norm : 0.0047198 Eh/α predicted -0.4338426E-03 ( -19.23%) displ. norm : 0.5998342 α lambda -0.5329718E-03 maximum displ.: 0.3140580 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -175.9660970 -0.175966E+03 0.589E-02 2.06 0.0 T 2 -175.9660053 0.917176E-04 0.117E-01 2.06 1.0 T 3 -175.9661418 -0.136503E-03 0.209E-02 2.06 1.0 T 4 -175.9661392 0.260350E-05 0.182E-02 2.06 1.0 T 5 -175.9661387 0.517985E-06 0.131E-02 2.06 1.0 T 6 -175.9661440 -0.531129E-05 0.224E-03 2.06 4.0 T 7 -175.9661441 -0.504030E-07 0.232E-03 2.06 3.8 T 8 -175.9661441 -0.286607E-07 0.723E-04 2.06 12.2 T 9 -175.9661441 -0.495118E-08 0.403E-04 2.06 21.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9341295 Eh change -0.4484870E-03 Eh gradient norm : 0.0075605 Eh/α predicted -0.3623826E-03 ( -19.20%) displ. norm : 0.5994432 α lambda -0.5060318E-03 maximum displ.: 0.3260272 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -175.9669524 -0.175967E+03 0.564E-02 2.07 0.0 T 2 -175.9668099 0.142502E-03 0.123E-01 2.08 1.0 T 3 -175.9670091 -0.199236E-03 0.201E-02 2.07 1.0 T 4 -175.9670068 0.235081E-05 0.172E-02 2.08 1.0 T 5 -175.9670084 -0.163531E-05 0.112E-02 2.07 1.0 T 6 -175.9670119 -0.352682E-05 0.212E-03 2.07 4.2 T 7 -175.9670120 -0.479698E-07 0.202E-03 2.07 4.4 T 8 -175.9670120 -0.146982E-07 0.825E-04 2.07 10.7 T 9 -175.9670120 -0.911524E-08 0.415E-04 2.07 21.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9345707 Eh change -0.4412057E-03 Eh gradient norm : 0.0076154 Eh/α predicted -0.3439328E-03 ( -22.05%) displ. norm : 0.6305402 α lambda -0.5297633E-03 maximum displ.: 0.3576787 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -175.9696827 -0.175970E+03 0.631E-02 2.08 0.0 T 2 -175.9694813 0.201363E-03 0.147E-01 2.09 1.0 T 3 -175.9697545 -0.273109E-03 0.218E-02 2.09 1.0 T 4 -175.9697522 0.223895E-05 0.203E-02 2.09 1.0 T 5 -175.9697531 -0.919068E-06 0.138E-02 2.09 1.0 T 6 -175.9697584 -0.531938E-05 0.221E-03 2.09 4.0 T 7 -175.9697585 -0.269069E-07 0.241E-03 2.09 3.7 T 8 -175.9697585 -0.240200E-07 0.900E-04 2.09 9.8 T 9 -175.9697585 -0.933019E-08 0.472E-04 2.09 18.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9350324 Eh change -0.4617070E-03 Eh gradient norm : 0.0053027 Eh/α predicted -0.3701936E-03 ( -19.82%) displ. norm : 0.6474374 α lambda -0.4793019E-03 maximum displ.: 0.3795840 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -175.9719001 -0.175972E+03 0.617E-02 2.10 0.0 T 2 -175.9717472 0.152827E-03 0.141E-01 2.10 1.0 T 3 -175.9719622 -0.214965E-03 0.219E-02 2.10 1.0 T 4 -175.9719590 0.323427E-05 0.224E-02 2.10 1.0 T 5 -175.9719593 -0.330172E-06 0.151E-02 2.10 1.0 T 6 -175.9719659 -0.661949E-05 0.234E-03 2.10 3.8 T 7 -175.9719660 -0.246587E-07 0.242E-03 2.10 3.7 T 8 -175.9719660 -0.315852E-07 0.913E-04 2.10 9.7 T 9 -175.9719660 -0.978622E-08 0.522E-04 2.10 16.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9354369 Eh change -0.4045103E-03 Eh gradient norm : 0.0035069 Eh/α predicted -0.3401119E-03 ( -15.92%) displ. norm : 0.5894916 α lambda -0.3774740E-03 maximum displ.: 0.3545801 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -175.9734935 -0.175973E+03 0.592E-02 2.11 0.0 T 2 -175.9733890 0.104478E-03 0.134E-01 2.11 1.0 T 3 -175.9735382 -0.149220E-03 0.197E-02 2.11 1.0 T 4 -175.9735356 0.260582E-05 0.202E-02 2.11 1.0 T 5 -175.9735349 0.705666E-06 0.139E-02 2.11 1.0 T 6 -175.9735407 -0.581472E-05 0.225E-03 2.11 3.9 T 7 -175.9735407 -0.190504E-07 0.224E-03 2.11 4.0 T 8 -175.9735408 -0.300670E-07 0.824E-04 2.11 10.7 T 9 -175.9735408 -0.631542E-08 0.544E-04 2.11 16.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9357641 Eh change -0.3272235E-03 Eh gradient norm : 0.0034794 Eh/α predicted -0.2543235E-03 ( -22.28%) displ. norm : 0.5686328 α lambda -0.3445421E-03 maximum displ.: 0.3453195 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -175.9737141 -0.175974E+03 0.493E-02 2.11 0.0 T 2 -175.9736658 0.483267E-04 0.102E-01 2.12 1.0 T 3 -175.9737416 -0.758334E-04 0.181E-02 2.12 1.0 T 4 -175.9737389 0.275342E-05 0.189E-02 2.12 1.0 T 5 -175.9737389 -0.423503E-07 0.127E-02 2.12 1.0 T 6 -175.9737434 -0.447552E-05 0.213E-03 2.12 4.1 T 7 -175.9737434 -0.208384E-07 0.215E-03 2.12 4.1 T 8 -175.9737435 -0.266609E-07 0.698E-04 2.12 12.7 T 9 -175.9737435 -0.549900E-08 0.500E-04 2.12 17.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9360649 Eh change -0.3008238E-03 Eh gradient norm : 0.0037804 Eh/α predicted -0.2279746E-03 ( -24.22%) displ. norm : 0.5894300 α lambda -0.3469999E-03 maximum displ.: 0.3598968 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -175.9737473 -0.175974E+03 0.621E-02 2.12 0.0 T 2 -175.9736556 0.917450E-04 0.135E-01 2.12 1.0 T 3 -175.9737858 -0.130199E-03 0.200E-02 2.12 1.0 T 4 -175.9737834 0.236562E-05 0.210E-02 2.12 1.0 T 5 -175.9737832 0.194276E-06 0.132E-02 2.12 1.0 T 6 -175.9737876 -0.441248E-05 0.280E-03 2.12 3.2 T 7 -175.9737877 -0.672556E-07 0.190E-03 2.12 4.7 T 8 -175.9737877 -0.223918E-07 0.791E-04 2.12 11.2 T 9 -175.9737877 -0.790521E-09 0.574E-04 2.12 15.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9363591 Eh change -0.2941214E-03 Eh gradient norm : 0.0040348 Eh/α predicted -0.2337805E-03 ( -20.52%) displ. norm : 0.6186298 α lambda -0.3269122E-03 maximum displ.: 0.3767775 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -175.9722323 -0.175972E+03 0.481E-02 2.12 0.0 T 2 -175.9721832 0.490794E-04 0.905E-02 2.12 1.0 T 3 -175.9722562 -0.729391E-04 0.198E-02 2.12 1.0 T 4 -175.9722532 0.300198E-05 0.200E-02 2.12 1.0 T 5 -175.9722537 -0.576142E-06 0.123E-02 2.12 1.0 T 6 -175.9722576 -0.383299E-05 0.188E-03 2.12 4.7 T 7 -175.9722576 -0.162129E-07 0.189E-03 2.12 4.7 T 8 -175.9722576 -0.219218E-07 0.664E-04 2.12 13.3 T 9 -175.9722576 -0.594252E-08 0.438E-04 2.12 20.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9366237 Eh change -0.2646163E-03 Eh gradient norm : 0.0039754 Eh/α predicted -0.2260150E-03 ( -14.59%) displ. norm : 0.5951087 α lambda -0.2647098E-03 maximum displ.: 0.3623233 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -175.9714525 -0.175971E+03 0.570E-02 2.11 0.0 T 2 -175.9713298 0.122719E-03 0.123E-01 2.12 1.0 T 3 -175.9714924 -0.162588E-03 0.199E-02 2.11 1.0 T 4 -175.9714906 0.170226E-05 0.219E-02 2.11 1.0 T 5 -175.9714900 0.615451E-06 0.124E-02 2.11 1.0 T 6 -175.9714938 -0.380144E-05 0.234E-03 2.11 3.8 T 7 -175.9714939 -0.413180E-07 0.161E-03 2.11 5.5 T 8 -175.9714939 -0.218539E-07 0.660E-04 2.11 13.4 T 9 -175.9714939 -0.455768E-08 0.451E-04 2.11 19.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9368374 Eh change -0.2137226E-03 Eh gradient norm : 0.0039115 Eh/α predicted -0.1792304E-03 ( -16.14%) displ. norm : 0.5629722 α lambda -0.2177450E-03 maximum displ.: 0.3424059 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -175.9712537 -0.175971E+03 0.435E-02 2.11 0.0 T 2 -175.9711864 0.673055E-04 0.827E-02 2.11 1.0 T 3 -175.9712760 -0.895329E-04 0.178E-02 2.11 1.0 T 4 -175.9712728 0.311666E-05 0.168E-02 2.11 1.0 T 5 -175.9712748 -0.196920E-05 0.943E-03 2.11 1.0 T 6 -175.9712768 -0.198750E-05 0.121E-03 2.11 7.3 T 7 -175.9712768 -0.107688E-07 0.113E-03 2.11 7.9 T 8 -175.9712768 -0.178171E-07 0.591E-04 2.11 14.9 T 9 -175.9712768 -0.328021E-08 0.278E-04 2.11 31.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9370143 Eh change -0.1769144E-03 Eh gradient norm : 0.0031727 Eh/α predicted -0.1433793E-03 ( -18.96%) displ. norm : 0.5429196 α lambda -0.1988830E-03 maximum displ.: 0.3288158 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -175.9706775 -0.175971E+03 0.413E-02 2.11 0.0 T 2 -175.9706253 0.521430E-04 0.728E-02 2.11 1.0 T 3 -175.9706935 -0.681784E-04 0.179E-02 2.11 1.0 T 4 -175.9706920 0.153674E-05 0.138E-02 2.11 1.0 T 5 -175.9706931 -0.113973E-05 0.755E-03 2.11 1.2 T 6 -175.9706944 -0.132580E-05 0.103E-03 2.11 8.6 T 7 -175.9706944 -0.190936E-07 0.917E-04 2.11 9.6 T 8 -175.9706945 -0.571066E-08 0.438E-04 2.11 20.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.073 sec * total energy : -173.9371742 Eh change -0.1598931E-03 Eh gradient norm : 0.0032364 Eh/α predicted -0.1287553E-03 ( -19.47%) displ. norm : 0.5045963 α lambda -0.1941575E-03 maximum displ.: 0.2975010 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -175.9728053 -0.175973E+03 0.367E-02 2.11 0.0 T 2 -175.9728003 0.499237E-05 0.419E-02 2.11 1.0 T 3 -175.9728083 -0.802379E-05 0.216E-02 2.11 1.0 T 4 -175.9728075 0.811589E-06 0.147E-02 2.11 1.0 T 5 -175.9728102 -0.267031E-05 0.375E-03 2.11 2.4 T 6 -175.9728105 -0.334197E-06 0.173E-03 2.11 5.1 T 7 -175.9728106 -0.490970E-07 0.921E-04 2.11 9.6 T 8 -175.9728106 -0.716861E-08 0.281E-04 2.11 31.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.073 sec * total energy : -173.9373213 Eh change -0.1470471E-03 Eh gradient norm : 0.0039443 Eh/α predicted -0.1217980E-03 ( -17.17%) displ. norm : 0.5194003 α lambda -0.1810055E-03 maximum displ.: 0.3023729 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -175.9700308 -0.175970E+03 0.383E-02 2.11 0.0 T 2 -175.9700220 0.875430E-05 0.373E-02 2.11 1.0 T 3 -175.9700314 -0.934905E-05 0.259E-02 2.11 1.0 T 4 -175.9700367 -0.536161E-05 0.201E-02 2.11 1.0 T 5 -175.9700397 -0.299376E-05 0.517E-03 2.11 1.7 T 6 -175.9700401 -0.342134E-06 0.190E-03 2.11 4.6 T 7 -175.9700401 -0.625639E-07 0.860E-04 2.11 10.3 T 8 -175.9700401 -0.673174E-08 0.390E-04 2.11 22.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9374469 Eh change -0.1256494E-03 Eh gradient norm : 0.0056289 Eh/α predicted -0.1149211E-03 ( -8.54%) displ. norm : 0.3843648 α lambda -0.1824169E-03 maximum displ.: 0.1945724 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -175.9730484 -0.175973E+03 0.424E-02 2.12 0.0 T 2 -175.9729722 0.762488E-04 0.746E-02 2.11 1.0 T 3 -175.9730765 -0.104298E-03 0.191E-02 2.12 1.0 T 4 -175.9730763 0.164717E-06 0.202E-02 2.12 1.0 T 5 -175.9730766 -0.322614E-06 0.872E-03 2.12 1.0 T 6 -175.9730781 -0.147948E-05 0.231E-03 2.12 3.8 T 7 -175.9730781 -0.180774E-07 0.145E-03 2.12 6.1 T 8 -175.9730781 -0.173539E-07 0.658E-04 2.12 13.4 T 9 -175.9730781 -0.458593E-08 0.389E-04 2.12 22.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9375719 Eh change -0.1250388E-03 Eh gradient norm : 0.0046031 Eh/α predicted -0.1046884E-03 ( -16.28%) displ. norm : 0.4159894 α lambda -0.1490063E-03 maximum displ.: 0.2266677 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -175.9722664 -0.175972E+03 0.403E-02 2.13 0.0 T 2 -175.9721923 0.741349E-04 0.663E-02 2.12 1.0 T 3 -175.9722922 -0.999669E-04 0.199E-02 2.12 1.0 T 4 -175.9722920 0.197396E-06 0.198E-02 2.12 1.0 T 5 -175.9722931 -0.101661E-05 0.846E-03 2.12 1.0 T 6 -175.9722944 -0.131714E-05 0.233E-03 2.12 3.8 T 7 -175.9722944 -0.229270E-07 0.126E-03 2.12 7.0 T 8 -175.9722944 -0.124243E-07 0.601E-04 2.12 14.7 T 9 -175.9722944 -0.254727E-08 0.456E-04 2.12 19.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9376873 Eh change -0.1153496E-03 Eh gradient norm : 0.0039078 Eh/α predicted -0.8739587E-04 ( -24.23%) displ. norm : 0.4013439 α lambda -0.1981586E-03 maximum displ.: 0.1838765 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -175.9733791 -0.175973E+03 0.500E-02 2.14 0.0 T 2 -175.9732493 0.129748E-03 0.970E-02 2.12 1.0 T 3 -175.9734343 -0.185016E-03 0.209E-02 2.13 1.0 T 4 -175.9734324 0.190590E-05 0.219E-02 2.13 1.0 T 5 -175.9734339 -0.142084E-05 0.130E-02 2.13 1.0 T 6 -175.9734370 -0.313022E-05 0.296E-03 2.13 3.0 T 7 -175.9734370 -0.499523E-07 0.196E-03 2.13 4.5 T 8 -175.9734371 -0.373576E-07 0.101E-03 2.13 8.8 T 9 -175.9734371 -0.106337E-07 0.743E-04 2.13 11.9 T 10 -175.9734371 -0.595060E-08 0.284E-04 2.13 31.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.073 sec * total energy : -173.9378228 Eh change -0.1355288E-03 Eh gradient norm : 0.0042551 Eh/α predicted -0.1150437E-03 ( -15.11%) displ. norm : 0.4609597 α lambda -0.1456802E-03 maximum displ.: 0.2502051 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -175.9710261 -0.175971E+03 0.416E-02 2.14 0.0 T 2 -175.9710224 0.364942E-05 0.522E-02 2.13 1.0 T 3 -175.9710377 -0.152717E-04 0.217E-02 2.13 1.0 T 4 -175.9710382 -0.544357E-06 0.129E-02 2.13 1.0 T 5 -175.9710390 -0.754521E-06 0.694E-03 2.13 1.3 T 6 -175.9710395 -0.553558E-06 0.209E-03 2.13 4.2 T 7 -175.9710396 -0.433521E-07 0.129E-03 2.13 6.8 T 8 -175.9710396 -0.127605E-07 0.592E-04 2.13 14.9 T 9 -175.9710396 -0.253758E-08 0.388E-04 2.13 22.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.073 sec * total energy : -173.9379203 Eh change -0.9750627E-04 Eh gradient norm : 0.0060827 Eh/α predicted -0.8832322E-04 ( -9.42%) displ. norm : 0.3035269 α lambda -0.1685597E-03 maximum displ.: 0.1187801 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -175.9732047 -0.175973E+03 0.337E-02 2.13 0.0 T 2 -175.9731670 0.377810E-04 0.518E-02 2.14 1.0 T 3 -175.9732204 -0.534362E-04 0.163E-02 2.13 1.0 T 4 -175.9732212 -0.759540E-06 0.177E-02 2.13 1.0 T 5 -175.9732222 -0.103984E-05 0.583E-03 2.14 1.5 T 6 -175.9732229 -0.694634E-06 0.145E-03 2.13 6.1 T 7 -175.9732229 -0.271663E-08 0.124E-03 2.13 7.1 T 8 -175.9732229 -0.118620E-07 0.668E-04 2.13 13.2 T 9 -175.9732229 -0.633904E-08 0.324E-04 2.13 27.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9380360 Eh change -0.1156827E-03 Eh gradient norm : 0.0055997 Eh/α predicted -0.9204539E-04 ( -20.43%) displ. norm : 0.4465295 α lambda -0.1635087E-03 maximum displ.: 0.2267335 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -175.9713238 -0.175971E+03 0.434E-02 2.13 0.0 T 2 -175.9711954 0.128423E-03 0.792E-02 2.14 1.0 T 3 -175.9713560 -0.160533E-03 0.185E-02 2.13 1.0 T 4 -175.9713509 0.502943E-05 0.208E-02 2.13 1.0 T 5 -175.9713566 -0.571615E-05 0.563E-03 2.13 1.6 T 6 -175.9713572 -0.509808E-06 0.116E-03 2.13 7.7 T 7 -175.9713572 -0.308688E-08 0.115E-03 2.13 7.7 T 8 -175.9713572 -0.373929E-07 0.440E-04 2.13 20.1 T 9 -175.9713572 -0.425032E-08 0.212E-04 2.13 41.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.073 sec * total energy : -173.9381568 Eh change -0.1207665E-03 Eh gradient norm : 0.0053140 Eh/α predicted -0.9805714E-04 ( -18.80%) displ. norm : 0.3958020 α lambda -0.1789633E-03 maximum displ.: 0.1734275 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -175.9731462 -0.175973E+03 0.467E-02 2.12 0.0 T 2 -175.9728928 0.253403E-03 0.102E-01 2.13 1.0 T 3 -175.9732058 -0.313015E-03 0.169E-02 2.13 1.0 T 4 -175.9731961 0.974042E-05 0.198E-02 2.13 1.0 T 5 -175.9732064 -0.103050E-04 0.740E-03 2.13 1.2 T 6 -175.9732071 -0.716871E-06 0.148E-03 2.13 6.0 T 7 -175.9732071 -0.115530E-07 0.147E-03 2.13 6.0 T 8 -175.9732072 -0.439220E-07 0.444E-04 2.13 19.9 T 9 -175.9732072 -0.188243E-08 0.202E-04 2.13 43.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9382661 Eh change -0.1093390E-03 Eh gradient norm : 0.0045492 Eh/α predicted -0.1035050E-03 ( -5.34%) displ. norm : 0.4104542 α lambda -0.1066598E-03 maximum displ.: 0.1966671 α in ANC's #4, #6, #3, ... * RMSD in coord.: 0.9793142 α energy gain -0.7258471E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9456561073354814E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010054 0.010138 0.010156 0.010188 0.010268 0.010351 0.010368 0.010561 0.010569 0.010756 Highest eigenvalues 2.121985 2.176175 2.183393 2.502380 2.517957 2.527547 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -175.9717015 -0.175972E+03 0.361E-02 2.13 0.0 T 2 -175.9716946 0.693370E-05 0.484E-02 2.13 1.0 T 3 -175.9717115 -0.169060E-04 0.183E-02 2.13 1.0 T 4 -175.9717114 0.862589E-07 0.956E-03 2.13 1.0 T 5 -175.9717117 -0.322820E-06 0.758E-03 2.13 1.2 T 6 -175.9717130 -0.125214E-05 0.212E-03 2.13 4.2 T 7 -175.9717130 -0.330020E-07 0.115E-03 2.13 7.7 T 8 -175.9717130 -0.882775E-08 0.368E-04 2.13 24.0 T 9 -175.9717130 -0.169746E-08 0.339E-04 2.13 26.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9383397 Eh change -0.7354426E-04 Eh gradient norm : 0.0048785 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0404739 α lambda -0.5175256E-04 maximum displ.: 0.0142664 α in ANC's #9, #6, #17, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -175.9738858 -0.175974E+03 0.119E-02 2.13 0.0 T 2 -175.9738688 0.170625E-04 0.244E-02 2.13 1.0 T 3 -175.9738900 -0.211991E-04 0.475E-03 2.13 1.9 T 4 -175.9738899 0.219770E-07 0.448E-03 2.13 2.0 T 5 -175.9738900 -0.784062E-07 0.160E-03 2.13 5.5 T 6 -175.9738901 -0.433587E-07 0.631E-04 2.13 14.0 T 7 -175.9738901 -0.120158E-07 0.324E-04 2.13 27.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9383823 Eh change -0.4263697E-04 Eh gradient norm : 0.0022832 Eh/α predicted -0.2810731E-04 ( -34.08%) displ. norm : 0.0919142 α lambda -0.6086762E-04 maximum displ.: 0.0361954 α in ANC's #9, #6, #17, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -175.9758491 -0.175976E+03 0.181E-02 2.13 0.0 T 2 -175.9757880 0.610863E-04 0.396E-02 2.13 1.0 T 3 -175.9758628 -0.747515E-04 0.713E-03 2.13 1.2 T 4 -175.9758611 0.169198E-05 0.756E-03 2.13 1.2 T 5 -175.9758629 -0.182810E-05 0.263E-03 2.13 3.4 T 6 -175.9758630 -0.183298E-07 0.128E-03 2.13 6.9 T 7 -175.9758630 -0.949022E-07 0.491E-04 2.13 18.0 T 8 -175.9758631 -0.300884E-08 0.292E-04 2.13 30.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9384210 Eh change -0.3866096E-04 Eh gradient norm : 0.0020203 Eh/α predicted -0.3069109E-04 ( -20.61%) displ. norm : 0.1066209 α lambda -0.4272789E-04 maximum displ.: 0.0439332 α in ANC's #9, #6, #17, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -175.9762023 -0.175976E+03 0.197E-02 2.13 0.0 T 2 -175.9761771 0.251866E-04 0.349E-02 2.12 1.0 T 3 -175.9762094 -0.323631E-04 0.836E-03 2.13 1.1 T 4 -175.9762096 -0.169887E-06 0.992E-03 2.13 1.0 T 5 -175.9762098 -0.177695E-06 0.299E-03 2.13 3.0 T 6 -175.9762101 -0.277288E-06 0.913E-04 2.13 9.7 T 7 -175.9762101 -0.184505E-07 0.723E-04 2.13 12.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9384423 Eh change -0.2134082E-04 Eh gradient norm : 0.0036566 Eh/α predicted -0.2160806E-04 ( 1.25%) displ. norm : 0.1219963 α lambda -0.4603465E-04 maximum displ.: 0.0495927 α in ANC's #9, #6, #17, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -175.9754434 -0.175975E+03 0.124E-02 2.13 0.0 T 2 -175.9754351 0.826831E-05 0.139E-02 2.13 1.0 T 3 -175.9754429 -0.779822E-05 0.100E-02 2.13 1.0 T 4 -175.9754443 -0.131961E-05 0.742E-03 2.13 1.2 T 5 -175.9754457 -0.142316E-05 0.111E-03 2.13 8.0 T 6 -175.9754457 -0.474193E-07 0.881E-04 2.13 10.0 T 7 -175.9754457 0.296538E-08 0.406E-04 2.13 21.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9384770 Eh change -0.3472210E-04 Eh gradient norm : 0.0034663 Eh/α predicted -0.2336135E-04 ( -32.72%) displ. norm : 0.1879937 α lambda -0.5990325E-04 maximum displ.: 0.0769545 α in ANC's #9, #6, #17, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -175.9737156 -0.175974E+03 0.171E-02 2.13 0.0 T 2 -175.9737145 0.104442E-05 0.184E-02 2.13 1.0 T 3 -175.9737165 -0.197306E-05 0.114E-02 2.13 1.0 T 4 -175.9737170 -0.508917E-06 0.587E-03 2.13 1.5 T 5 -175.9737172 -0.228726E-06 0.295E-03 2.13 3.0 T 6 -175.9737174 -0.178088E-06 0.596E-04 2.13 14.8 T 7 -175.9737174 -0.146338E-08 0.650E-04 2.13 13.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9385216 Eh change -0.4458926E-04 Eh gradient norm : 0.0025841 Eh/α predicted -0.3101365E-04 ( -30.45%) displ. norm : 0.2117181 α lambda -0.5241804E-04 maximum displ.: 0.0859156 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -175.9724830 -0.175972E+03 0.211E-02 2.13 0.0 T 2 -175.9724558 0.272867E-04 0.354E-02 2.13 1.0 T 3 -175.9724904 -0.346839E-04 0.104E-02 2.13 1.0 T 4 -175.9724873 0.314743E-05 0.924E-03 2.13 1.0 T 5 -175.9724906 -0.334854E-05 0.367E-03 2.13 2.4 T 6 -175.9724908 -0.165021E-06 0.547E-04 2.13 16.1 T 7 -175.9724908 -0.498460E-09 0.618E-04 2.13 14.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9385609 Eh change -0.3930426E-04 Eh gradient norm : 0.0027453 Eh/α predicted -0.2738725E-04 ( -30.32%) displ. norm : 0.2251258 α lambda -0.5303627E-04 maximum displ.: 0.0919685 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -175.9722817 -0.175972E+03 0.243E-02 2.13 0.0 T 2 -175.9722284 0.532493E-04 0.455E-02 2.13 1.0 T 3 -175.9722945 -0.660733E-04 0.107E-02 2.13 1.0 T 4 -175.9722880 0.645629E-05 0.113E-02 2.13 1.0 T 5 -175.9722945 -0.650780E-05 0.353E-03 2.13 2.5 T 6 -175.9722947 -0.166317E-06 0.816E-04 2.13 10.8 T 7 -175.9722947 -0.111692E-07 0.518E-04 2.13 17.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9386031 Eh change -0.4217214E-04 Eh gradient norm : 0.0033503 Eh/α predicted -0.2787740E-04 ( -33.90%) displ. norm : 0.3102554 α lambda -0.7524692E-04 maximum displ.: 0.1268550 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -175.9728335 -0.175973E+03 0.339E-02 2.13 0.0 T 2 -175.9727503 0.831586E-04 0.606E-02 2.13 1.0 T 3 -175.9728535 -0.103145E-03 0.155E-02 2.13 1.0 T 4 -175.9728468 0.670251E-05 0.163E-02 2.13 1.0 T 5 -175.9728540 -0.720687E-05 0.401E-03 2.13 2.2 T 6 -175.9728542 -0.199103E-06 0.129E-03 2.13 6.9 T 7 -175.9728542 -0.391836E-07 0.623E-04 2.13 14.2 T 8 -175.9728542 -0.857597E-08 0.287E-04 2.13 30.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9386624 Eh change -0.5926100E-04 Eh gradient norm : 0.0038144 Eh/α predicted -0.4124934E-04 ( -30.39%) displ. norm : 0.3748882 α lambda -0.8845275E-04 maximum displ.: 0.1527527 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -175.9736588 -0.175974E+03 0.397E-02 2.12 0.0 T 2 -175.9736064 0.523384E-04 0.620E-02 2.12 1.0 T 3 -175.9736725 -0.660565E-04 0.195E-02 2.12 1.0 T 4 -175.9736722 0.297408E-06 0.196E-02 2.12 1.0 T 5 -175.9736744 -0.218958E-05 0.375E-03 2.12 2.4 T 6 -175.9736747 -0.280338E-06 0.127E-03 2.12 7.0 T 7 -175.9736747 -0.226409E-07 0.869E-04 2.12 10.2 T 8 -175.9736747 -0.120111E-07 0.339E-04 2.12 26.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9387316 Eh change -0.6923190E-04 Eh gradient norm : 0.0036897 Eh/α predicted -0.5044536E-04 ( -27.14%) displ. norm : 0.3723128 α lambda -0.8914127E-04 maximum displ.: 0.1504437 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -175.9748151 -0.175975E+03 0.382E-02 2.11 0.0 T 2 -175.9748023 0.128057E-04 0.526E-02 2.11 1.0 T 3 -175.9748218 -0.194194E-04 0.194E-02 2.11 1.0 T 4 -175.9748211 0.674854E-06 0.116E-02 2.11 1.0 T 5 -175.9748228 -0.169675E-05 0.591E-03 2.11 1.5 T 6 -175.9748233 -0.505888E-06 0.112E-03 2.11 7.9 T 7 -175.9748233 -0.231213E-08 0.104E-03 2.11 8.5 T 8 -175.9748233 -0.745962E-08 0.341E-04 2.11 25.9 T 9 -175.9748233 -0.118268E-08 0.233E-04 2.11 37.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9387997 Eh change -0.6814574E-04 Eh gradient norm : 0.0031417 Eh/α predicted -0.5074962E-04 ( -25.53%) displ. norm : 0.4239196 α lambda -0.8263113E-04 maximum displ.: 0.1706757 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -175.9737644 -0.175974E+03 0.413E-02 2.11 0.0 T 2 -175.9737518 0.125481E-04 0.497E-02 2.10 1.0 T 3 -175.9737710 -0.191558E-04 0.236E-02 2.11 1.0 T 4 -175.9737719 -0.900155E-06 0.168E-02 2.11 1.0 T 5 -175.9737731 -0.122124E-05 0.666E-03 2.11 1.3 T 6 -175.9737737 -0.615433E-06 0.139E-03 2.11 6.3 T 7 -175.9737737 -0.146464E-07 0.118E-03 2.11 7.5 T 8 -175.9737738 -0.508361E-07 0.447E-04 2.11 19.8 T 9 -175.9737738 -0.278496E-08 0.365E-04 2.11 24.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9388607 Eh change -0.6097542E-04 Eh gradient norm : 0.0034197 Eh/α predicted -0.4874116E-04 ( -20.06%) displ. norm : 0.3463797 α lambda -0.1278406E-03 maximum displ.: 0.1154142 α in ANC's #6, #1, #9, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -175.9783883 -0.175978E+03 0.367E-02 2.11 0.0 T 2 -175.9782846 0.103644E-03 0.526E-02 2.09 1.0 T 3 -175.9784120 -0.127348E-03 0.234E-02 2.10 1.0 T 4 -175.9784056 0.639553E-05 0.209E-02 2.10 1.0 T 5 -175.9784158 -0.101973E-04 0.777E-03 2.10 1.1 T 6 -175.9784172 -0.135609E-05 0.227E-03 2.10 3.9 T 7 -175.9784173 -0.100469E-06 0.113E-03 2.10 7.8 T 8 -175.9784173 -0.113430E-07 0.537E-04 2.10 16.4 T 9 -175.9784173 0.397208E-08 0.536E-04 2.10 16.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9388918 Eh change -0.3110278E-04 Eh gradient norm : 0.0059691 Eh/α predicted -0.7163692E-04 ( 130.32%) displ. norm : 0.3543370 α lambda -0.1131504E-03 maximum displ.: 0.1398235 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -175.9732763 -0.175973E+03 0.328E-02 2.10 0.0 T 2 -175.9732747 0.159997E-05 0.293E-02 2.09 1.0 T 3 -175.9732769 -0.221717E-05 0.244E-02 2.10 1.0 T 4 -175.9732810 -0.407639E-05 0.124E-02 2.10 1.0 T 5 -175.9732817 -0.696261E-06 0.545E-03 2.10 1.6 T 6 -175.9732820 -0.344368E-06 0.122E-03 2.10 7.2 T 7 -175.9732820 -0.159906E-07 0.885E-04 2.10 10.0 T 8 -175.9732821 -0.131041E-07 0.343E-04 2.10 25.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9389597 Eh change -0.6787468E-04 Eh gradient norm : 0.0041811 Eh/α predicted -0.6368784E-04 ( -6.17%) displ. norm : 0.0972836 α lambda -0.4800992E-04 maximum displ.: 0.0310958 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -175.9731369 -0.175973E+03 0.105E-02 2.10 0.0 T 2 -175.9731364 0.539229E-06 0.131E-02 2.10 1.0 T 3 -175.9731379 -0.148615E-05 0.555E-03 2.10 1.6 T 4 -175.9731378 0.239017E-07 0.554E-03 2.10 1.6 T 5 -175.9731380 -0.161394E-06 0.171E-03 2.10 5.2 T 6 -175.9731380 -0.469328E-07 0.586E-04 2.10 15.1 T 7 -175.9731380 -0.160759E-08 0.399E-04 2.10 22.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9389991 Eh change -0.3940614E-04 Eh gradient norm : 0.0031889 Eh/α predicted -0.2423635E-04 ( -38.50%) displ. norm : 0.3187387 α lambda -0.1046127E-03 maximum displ.: 0.1018314 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -175.9728273 -0.175973E+03 0.294E-02 2.10 0.0 T 2 -175.9728249 0.240668E-05 0.311E-02 2.10 1.0 T 3 -175.9728309 -0.605831E-05 0.184E-02 2.10 1.0 T 4 -175.9728318 -0.890395E-06 0.146E-02 2.10 1.0 T 5 -175.9728328 -0.946648E-06 0.495E-03 2.10 1.8 T 6 -175.9728331 -0.354213E-06 0.137E-03 2.10 6.5 T 7 -175.9728331 -0.665207E-08 0.102E-03 2.10 8.6 T 8 -175.9728331 -0.131515E-07 0.306E-04 2.10 28.9 T 9 -175.9728331 -0.440906E-09 0.255E-04 2.10 34.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9390689 Eh change -0.6976589E-04 Eh gradient norm : 0.0029302 Eh/α predicted -0.5762180E-04 ( -17.41%) displ. norm : 0.3058010 α lambda -0.5011947E-04 maximum displ.: 0.0993021 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -175.9724423 -0.175972E+03 0.249E-02 2.10 0.0 T 2 -175.9724315 0.107847E-04 0.240E-02 2.10 1.0 T 3 -175.9724379 -0.642845E-05 0.208E-02 2.10 1.0 T 4 -175.9724445 -0.661342E-05 0.139E-02 2.10 1.0 T 5 -175.9724467 -0.210963E-05 0.401E-03 2.10 2.2 T 6 -175.9724470 -0.338437E-06 0.123E-03 2.10 7.2 T 7 -175.9724470 -0.712703E-08 0.639E-04 2.10 13.8 T 8 -175.9724470 -0.768438E-09 0.245E-04 2.10 36.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9391065 Eh change -0.3766772E-04 Eh gradient norm : 0.0033479 Eh/α predicted -0.2740461E-04 ( -27.25%) displ. norm : 0.2428252 α lambda -0.6213094E-04 maximum displ.: 0.1018141 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -175.9757261 -0.175976E+03 0.196E-02 2.10 0.0 T 2 -175.9757215 0.463495E-05 0.216E-02 2.10 1.0 T 3 -175.9757269 -0.537732E-05 0.138E-02 2.10 1.0 T 4 -175.9757276 -0.785360E-06 0.936E-03 2.10 1.0 T 5 -175.9757286 -0.947212E-06 0.271E-03 2.10 3.3 T 6 -175.9757287 -0.137772E-06 0.975E-04 2.10 9.1 T 7 -175.9757287 -0.845930E-08 0.586E-04 2.10 15.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9391419 Eh change -0.3533485E-04 Eh gradient norm : 0.0026503 Eh/α predicted -0.3290040E-04 ( -6.89%) displ. norm : 0.4809025 α lambda -0.7232058E-04 maximum displ.: 0.1657382 α in ANC's #9, #1, #6, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -175.9723004 -0.175972E+03 0.406E-02 2.10 0.0 T 2 -175.9722951 0.534487E-05 0.424E-02 2.10 1.0 T 3 -175.9723033 -0.825206E-05 0.267E-02 2.10 1.0 T 4 -175.9723054 -0.208136E-05 0.119E-02 2.10 1.0 T 5 -175.9723063 -0.898714E-06 0.469E-03 2.10 1.9 T 6 -175.9723065 -0.188781E-06 0.137E-03 2.10 6.5 T 7 -175.9723065 -0.174264E-07 0.897E-04 2.10 9.9 T 8 -175.9723065 -0.951366E-08 0.423E-04 2.10 20.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.073 sec * total energy : -173.9391775 Eh change -0.3561175E-04 Eh gradient norm : 0.0031276 Eh/α predicted -0.4452486E-04 ( 25.03%) displ. norm : 0.0725198 α lambda -0.4511598E-04 maximum displ.: 0.0238329 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -175.9742108 -0.175974E+03 0.895E-03 2.10 0.0 T 2 -175.9742071 0.377084E-05 0.111E-02 2.10 1.0 T 3 -175.9742115 -0.440326E-05 0.605E-03 2.10 1.5 T 4 -175.9742119 -0.434984E-06 0.601E-03 2.10 1.5 T 5 -175.9742122 -0.263421E-06 0.693E-04 2.10 12.8 T 6 -175.9742122 -0.149812E-07 0.347E-04 2.10 25.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.074 sec * total energy : -173.9392109 Eh change -0.3344215E-04 Eh gradient norm : 0.0021901 Eh/α predicted -0.2267989E-04 ( -32.18%) displ. norm : 0.2315089 α lambda -0.5640244E-04 maximum displ.: 0.0816354 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -175.9756136 -0.175976E+03 0.222E-02 2.10 0.0 T 2 -175.9755924 0.211434E-04 0.306E-02 2.10 1.0 T 3 -175.9756171 -0.246831E-04 0.128E-02 2.10 1.0 T 4 -175.9756180 -0.935211E-06 0.145E-02 2.10 1.0 T 5 -175.9756190 -0.101028E-05 0.119E-03 2.10 7.4 T 6 -175.9756191 -0.296965E-07 0.877E-04 2.10 10.1 T 7 -175.9756191 -0.458488E-08 0.406E-04 2.10 21.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9392503 Eh change -0.3935072E-04 Eh gradient norm : 0.0023619 Eh/α predicted -0.2971587E-04 ( -24.48%) displ. norm : 0.2858121 α lambda -0.4089745E-04 maximum displ.: 0.1013659 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -175.9749259 -0.175975E+03 0.251E-02 2.10 0.0 T 2 -175.9749103 0.155298E-04 0.335E-02 2.10 1.0 T 3 -175.9749282 -0.179069E-04 0.139E-02 2.10 1.0 T 4 -175.9749287 -0.491572E-06 0.151E-02 2.10 1.0 T 5 -175.9749301 -0.133771E-05 0.198E-03 2.10 4.5 T 6 -175.9749301 -0.491570E-07 0.931E-04 2.10 9.5 T 7 -175.9749301 -0.962598E-08 0.477E-04 2.10 18.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9392804 Eh change -0.3012597E-04 Eh gradient norm : 0.0024167 Eh/α predicted -0.2212092E-04 ( -26.57%) displ. norm : 0.2631630 α lambda -0.4411375E-04 maximum displ.: 0.0911636 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -175.9749601 -0.175975E+03 0.249E-02 2.10 0.0 T 2 -175.9749511 0.899296E-05 0.340E-02 2.10 1.0 T 3 -175.9749628 -0.116756E-04 0.128E-02 2.10 1.0 T 4 -175.9749622 0.633834E-06 0.136E-02 2.10 1.0 T 5 -175.9749637 -0.157013E-05 0.323E-03 2.10 2.7 T 6 -175.9749640 -0.208755E-06 0.637E-04 2.10 13.9 T 7 -175.9749639 0.791243E-08 0.710E-04 2.10 12.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9393109 Eh change -0.3055963E-04 Eh gradient norm : 0.0016722 Eh/α predicted -0.2358601E-04 ( -22.82%) displ. norm : 0.5057418 α lambda -0.3551204E-04 maximum displ.: 0.1835295 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -175.9716956 -0.175972E+03 0.400E-02 2.10 0.0 T 2 -175.9716926 0.295897E-05 0.372E-02 2.09 1.0 T 3 -175.9716978 -0.516265E-05 0.247E-02 2.10 1.0 T 4 -175.9716984 -0.661673E-06 0.185E-02 2.09 1.0 T 5 -175.9717018 -0.332510E-05 0.443E-03 2.09 2.0 T 6 -175.9717021 -0.280553E-06 0.160E-03 2.09 5.5 T 7 -175.9717021 -0.142717E-07 0.104E-03 2.09 8.5 T 8 -175.9717021 -0.133857E-07 0.396E-04 2.09 22.3 T 9 -175.9717021 -0.790749E-09 0.259E-04 2.09 34.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -173.9393335 Eh change -0.2255993E-04 Eh gradient norm : 0.0034926 Eh/α predicted -0.1977556E-04 ( -12.34%) displ. norm : 0.0712739 α lambda -0.3702340E-04 maximum displ.: 0.0336695 α in ANC's #12, #20, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -175.9742544 -0.175974E+03 0.989E-03 2.10 0.0 T 2 -175.9742499 0.452185E-05 0.131E-02 2.09 1.0 T 3 -175.9742559 -0.596437E-05 0.629E-03 2.10 1.4 T 4 -175.9742564 -0.505582E-06 0.642E-03 2.10 1.4 T 5 -175.9742565 -0.131439E-06 0.140E-03 2.09 6.3 T 6 -175.9742566 -0.779772E-07 0.589E-04 2.09 15.0 T 7 -175.9742566 -0.121587E-07 0.390E-04 2.09 22.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9393542 Eh change -0.2064624E-04 Eh gradient norm : 0.0023752 Eh/α predicted -0.1860687E-04 ( -9.88%) displ. norm : 0.1127356 α lambda -0.2253477E-04 maximum displ.: 0.0432337 α in ANC's #5, #9, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -175.9745850 -0.175975E+03 0.101E-02 2.09 0.0 T 2 -175.9745825 0.246939E-05 0.121E-02 2.09 1.0 T 3 -175.9745854 -0.281692E-05 0.617E-03 2.09 1.4 T 4 -175.9745856 -0.263162E-06 0.668E-03 2.09 1.3 T 5 -175.9745858 -0.182342E-06 0.135E-03 2.09 6.6 T 6 -175.9745859 -0.678126E-07 0.383E-04 2.09 23.1 T 7 -175.9745859 -0.427082E-08 0.278E-04 2.09 31.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -173.9393718 Eh change -0.1759517E-04 Eh gradient norm : 0.0018306 Eh/α predicted -0.1141158E-04 ( -35.14%) displ. norm : 0.4013015 α lambda -0.3970935E-04 maximum displ.: 0.1580776 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -175.9748125 -0.175975E+03 0.334E-02 2.09 0.0 T 2 -175.9748027 0.979340E-05 0.333E-02 2.09 1.0 T 3 -175.9748112 -0.850780E-05 0.228E-02 2.09 1.0 T 4 -175.9748153 -0.405784E-05 0.179E-02 2.09 1.0 T 5 -175.9748170 -0.170323E-05 0.373E-03 2.09 2.4 T 6 -175.9748174 -0.402579E-06 0.118E-03 2.09 7.5 T 7 -175.9748174 -0.359016E-07 0.872E-04 2.09 10.1 T 8 -175.9748175 -0.203869E-07 0.462E-04 2.09 19.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.073 sec * total energy : -173.9393989 Eh change -0.2717870E-04 Eh gradient norm : 0.0023419 Eh/α predicted -0.2127676E-04 ( -21.72%) displ. norm : 0.0873576 α lambda -0.1511097E-04 maximum displ.: 0.0418353 α in ANC's #9, #5, #1, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -175.9745499 -0.175975E+03 0.754E-03 2.09 0.0 T 2 -175.9745485 0.145175E-05 0.991E-03 2.09 1.0 T 3 -175.9745502 -0.170736E-05 0.437E-03 2.09 2.0 T 4 -175.9745503 -0.794515E-07 0.447E-03 2.09 2.0 T 5 -175.9745503 -0.908440E-07 0.829E-04 2.09 10.7 T 6 -175.9745504 -0.137662E-07 0.166E-04 2.09 53.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394106 Eh change -0.1168519E-04 Eh gradient norm : 0.0017437 Eh/α predicted -0.7615929E-05 ( -34.82%) displ. norm : 0.2447095 α lambda -0.3019725E-04 maximum displ.: 0.1285514 α in ANC's #9, #5, #1, ... * RMSD in coord.: 0.5336473 α energy gain -0.1144492E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9548899911322420E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010059 0.010127 0.010174 0.010217 0.010292 0.010355 0.010379 0.010580 0.010638 0.010779 Highest eigenvalues 2.127817 2.177850 2.182339 2.505631 2.522218 2.522455 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -175.9749944 -0.175975E+03 0.246E-02 2.09 0.0 T 2 -175.9749692 0.252006E-04 0.373E-02 2.09 1.0 T 3 -175.9750002 -0.310444E-04 0.126E-02 2.09 1.0 T 4 -175.9750003 -0.136021E-06 0.151E-02 2.09 1.0 T 5 -175.9750012 -0.898040E-06 0.331E-03 2.09 2.7 T 6 -175.9750015 -0.291290E-06 0.481E-04 2.09 18.4 T 7 -175.9750015 0.151960E-07 0.507E-04 2.09 17.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394325 Eh change -0.2184490E-04 Eh gradient norm : 0.0020498 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0194376 α lambda -0.1152580E-04 maximum displ.: 0.0091298 α in ANC's #9, #20, #12, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -175.9751035 -0.175975E+03 0.444E-03 2.09 0.0 T 2 -175.9751030 0.450276E-06 0.719E-03 2.09 1.2 T 3 -175.9751037 -0.654989E-06 0.195E-03 2.09 4.5 T 4 -175.9751037 0.867368E-08 0.204E-03 2.09 4.3 T 5 -175.9751037 -0.289234E-07 0.677E-04 2.09 13.1 T 6 -175.9751037 -0.620460E-08 0.223E-04 2.09 39.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394406 Eh change -0.8188153E-05 Eh gradient norm : 0.0008211 Eh/α predicted -0.5842578E-05 ( -28.65%) displ. norm : 0.0629207 α lambda -0.1290347E-04 maximum displ.: 0.0314936 α in ANC's #9, #20, #12, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -175.9753219 -0.175975E+03 0.144E-02 2.09 0.0 T 2 -175.9753213 0.645150E-06 0.219E-02 2.09 1.0 T 3 -175.9753235 -0.224677E-05 0.511E-03 2.09 1.7 T 4 -175.9753234 0.861636E-07 0.399E-03 2.09 2.2 T 5 -175.9753236 -0.140431E-06 0.215E-03 2.09 4.1 T 6 -175.9753236 -0.691328E-07 0.799E-04 2.09 11.1 T 7 -175.9753236 -0.481367E-08 0.483E-04 2.09 18.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394414 Eh change -0.7383767E-06 Eh gradient norm : 0.0025654 Eh/α predicted -0.6465162E-05 ( 775.59%) displ. norm : 0.0225495 α lambda -0.1427530E-04 maximum displ.: 0.0114473 α in ANC's #9, #20, #12, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -175.9753458 -0.175975E+03 0.662E-03 2.09 0.0 T 2 -175.9753454 0.415188E-06 0.115E-02 2.09 1.0 T 3 -175.9753461 -0.782484E-06 0.203E-03 2.09 4.4 T 4 -175.9753461 0.244385E-07 0.216E-03 2.09 4.1 T 5 -175.9753462 -0.360798E-07 0.823E-04 2.09 10.7 T 6 -175.9753462 -0.114263E-07 0.261E-04 2.09 33.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.074 sec * total energy : -173.9394510 Eh change -0.9634447E-05 Eh gradient norm : 0.0018124 Eh/α predicted -0.7146308E-05 ( -25.83%) displ. norm : 0.0418823 α lambda -0.1007695E-04 maximum displ.: 0.0213644 α in ANC's #9, #17, #12, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -175.9752607 -0.175975E+03 0.928E-03 2.09 0.0 T 2 -175.9752600 0.628719E-06 0.155E-02 2.10 1.0 T 3 -175.9752614 -0.134162E-05 0.296E-03 2.10 3.0 T 4 -175.9752613 0.432101E-07 0.251E-03 2.09 3.5 T 5 -175.9752614 -0.397088E-07 0.150E-03 2.09 5.9 T 6 -175.9752614 -0.362439E-07 0.586E-04 2.10 15.1 T 7 -175.9752614 -0.278803E-08 0.237E-04 2.10 37.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394592 Eh change -0.8159623E-05 Eh gradient norm : 0.0008597 Eh/α predicted -0.5047873E-05 ( -38.14%) displ. norm : 0.0564347 α lambda -0.5191178E-05 maximum displ.: 0.0290393 α in ANC's #9, #17, #20, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -175.9752056 -0.175975E+03 0.559E-03 2.10 0.0 T 2 -175.9752053 0.258842E-06 0.522E-03 2.10 1.7 T 3 -175.9752055 -0.188669E-06 0.396E-03 2.10 2.2 T 4 -175.9752057 -0.199670E-06 0.308E-03 2.10 2.9 T 5 -175.9752058 -0.468879E-07 0.831E-04 2.10 10.6 T 6 -175.9752058 -0.144491E-07 0.301E-04 2.10 29.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394658 Eh change -0.6666748E-05 Eh gradient norm : 0.0007144 Eh/α predicted -0.2603162E-05 ( -60.95%) displ. norm : 0.1677186 α lambda -0.1257667E-04 maximum displ.: 0.0828107 α in ANC's #9, #17, #12, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -175.9750349 -0.175975E+03 0.151E-02 2.10 0.0 T 2 -175.9750352 -0.253231E-06 0.110E-02 2.10 1.0 T 3 -175.9750346 0.591690E-06 0.123E-02 2.10 1.0 T 4 -175.9750356 -0.103377E-05 0.229E-03 2.10 3.9 T 5 -175.9750357 -0.584114E-07 0.135E-03 2.10 6.6 T 6 -175.9750357 -0.862195E-08 0.486E-04 2.10 18.2 T 7 -175.9750357 -0.115762E-09 0.339E-04 2.10 26.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394762 Eh change -0.1036266E-04 Eh gradient norm : 0.0008223 Eh/α predicted -0.6370723E-05 ( -38.52%) displ. norm : 0.0816572 α lambda -0.4982573E-05 maximum displ.: 0.0396056 α in ANC's #9, #17, #12, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -175.9752785 -0.175975E+03 0.973E-03 2.10 0.0 T 2 -175.9752766 0.195313E-05 0.139E-02 2.10 1.0 T 3 -175.9752793 -0.272850E-05 0.524E-03 2.10 1.7 T 4 -175.9752792 0.698512E-07 0.518E-03 2.10 1.7 T 5 -175.9752794 -0.118677E-06 0.207E-03 2.10 4.3 T 6 -175.9752794 -0.835552E-07 0.543E-04 2.10 16.3 T 7 -175.9752794 -0.448756E-08 0.330E-04 2.10 26.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.073 sec * total energy : -173.9394802 Eh change -0.4033723E-05 Eh gradient norm : 0.0007108 Eh/α predicted -0.2499467E-05 ( -38.04%) displ. norm : 0.0610808 α lambda -0.3435290E-05 maximum displ.: 0.0269690 α in ANC's #9, #17, #14, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 128 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0516862 Eh -32.4336 kcal/mol total RMSD : 3.0415188 a0 1.6095 Å total power (kW/mol): -1.0601729 (step) -5.3025 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.592 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 1.173 sec ( 4.582%) ANC generation ... 0 min, 0.070 sec ( 0.273%) coordinate transformation ... 0 min, 0.014 sec ( 0.056%) single point calculation ... 0 min, 24.146 sec ( 94.350%) optimization log ... 0 min, 0.054 sec ( 0.211%) hessian update ... 0 min, 0.010 sec ( 0.040%) rational function ... 0 min, 0.043 sec ( 0.168%) ================ final structure: ================ 128 xtb: 6.5.1 (b24c23e) N -2.72221310081288 -4.14883710547378 2.19893054718766 C -2.09603587054447 -5.29478729633113 1.58509148190150 C -2.26822336409648 -6.50048933128878 2.50633063938332 N -3.62467077668020 -6.53412489320691 3.05287262989425 C -4.61927429003539 -6.87230321054479 2.03822288482125 C -5.98505961640628 -6.38210260454363 2.50788935252289 N -5.89142722730194 -4.97544285392717 2.83437545662486 Mo -4.06213990924870 -4.38852481812680 3.66109941417921 N -3.16978993783694 -5.24749172360890 5.26876269656006 C -3.76426691885636 -6.54624849382439 5.50175874226532 C -3.68864175929503 -7.41987785670951 4.22140210547610 H -4.82454918002208 -6.43237179000433 5.79227291517807 H -3.28174208190891 -7.07389880878360 6.33006072170511 H -4.56551279817066 -8.06881417722848 4.16611437474562 H -2.80614815045616 -8.06712372975953 4.25255021377454 H -6.71397020352508 -6.55376791305768 1.70090945775168 H -6.30555370095469 -6.98511152272171 3.37988136795694 H -4.37546236523695 -6.34180324879845 1.11376373581109 H -4.64281407473990 -7.95111468060647 1.83065141942517 H -1.01958726028478 -5.13357443848287 1.41879431833437 H -2.54165189134203 -5.51175663951706 0.59831629964737 H -1.58119145257908 -6.37894710211386 3.34806111671610 H -2.02611234996090 -7.42867139210272 1.96949571358841 C -4.15828872131280 3.39207998829584 2.32090524341783 C -4.57367091290138 2.91025279512815 0.93502089715142 C -5.76527129998439 1.95595799479674 0.98879468968951 O -5.44690820452004 0.72469998684276 1.66532633757831 C -4.98693502335408 -0.29761384633005 0.88588645158611 O -4.85783417418192 -0.22179408303105 -0.32409038861357 N -4.76297696218888 -1.36650141334762 1.64495995116416 C -4.23766113872195 -2.62161997208300 1.18856275451837 C -2.71853303856388 -2.88201448848936 1.46185685496711 C -1.93668655945074 -2.82263664030474 0.12620026649203 C -0.48831189499642 -2.37600116705854 0.32014893801200 C -0.43824521432011 -0.91529620519707 0.78620379575204 C -1.64164130338189 -0.58520215177181 1.68753992820704 C -2.12138463674109 -1.83046834024266 2.41472416805983 C -7.23475607871289 -0.37916488224818 10.88951396117916 C -7.73727354941303 -1.26128274136560 9.75130335459489 C -6.80148496023522 -1.18136483346362 8.54939879900039 O -7.33088087742610 -1.97397302754268 7.46519425216271 C -6.51637993883812 -2.80141058012790 6.80874190227466 O -5.31791979550932 -2.92731480396906 7.00429399554978 N -7.21412106499683 -3.50658561811791 5.89339008132715 C -6.62103963146105 -4.49467884323524 5.03402288761978 C -7.03539166143067 -4.40161605206806 3.54134498852947 C -8.40975412905783 -5.08466265210791 3.34273831609558 C -9.12624968159663 -4.54596261475283 2.10678002590279 C -9.55484301815972 -3.08993786907998 2.32569308058430 C -8.54378407920101 -2.33993120379223 3.21184979935737 C -7.15140121823364 -2.93836743660278 3.07580355170495 C -2.91189185136350 1.96443442403640 9.10567273366109 C -3.02829246224033 0.63073542412888 8.37649558260694 C -2.57027904662292 0.75520867762887 6.92520532733156 O -2.78088137274337 -0.45612283437171 6.17372929976290 C -1.80246116854135 -1.41573944175971 6.28763419822584 O -0.79828809399009 -1.25187692424751 6.95020470212958 N -2.08183052055639 -2.47251730354534 5.52116875765298 C -1.30018247784115 -3.68300658315865 5.54746680735712 C -2.03316766408339 -4.91683579851430 6.13239422036474 C -2.52532154397411 -4.60722987344758 7.56434953839202 C -1.40005244374532 -4.29164537027595 8.55379508640226 C -0.22087176827457 -5.27312463569218 8.43882277904460 C -0.59322022510371 -6.48726255026017 7.59671971298474 C -0.96091112072377 -6.05352296083298 6.17773946778255 H -4.95767199649255 3.97364017508293 2.77161866469545 H -3.26857654698996 4.01057297309037 2.25216743674918 H -3.94452131802887 2.54076237508687 2.96809807616791 H -3.74203125376689 2.39495604792439 0.44850510820934 H -4.85670242743974 3.76065597366211 0.31558101738195 H -6.10334719137450 1.71184582843818 -0.02313751689137 H -6.58533557417587 2.38358476480340 1.56908188402400 H -4.82688519709512 -1.26954209537878 2.66022411521755 H -4.47738280736880 -2.74180926537305 0.12252416812908 H -4.71237323725840 -3.36895473888580 1.83849300774219 H -1.97750201924719 -3.77116261686819 -0.40737497255397 H -2.43288128561728 -2.08181139343803 -0.50622103230279 H 0.05443083419383 -2.47857588335376 -0.61868248344516 H -0.00393700511546 -3.01951415940198 1.05693311354632 H 0.48882617800906 -0.74277281437425 1.33345238907891 H -0.44521478006102 -0.25100560458940 -0.07751391612289 H -2.45753763071742 -0.17998561049752 1.08434286989434 H -1.36665031769041 0.18696925919033 2.41268900898220 H -1.26323935663197 -2.27493649214773 2.93347483392618 H -2.90106314327031 -1.63937045891878 3.13092912002304 H -7.17735730697407 0.65757176962262 10.57008131143264 H -6.24722770668852 -0.69856306956212 11.21205181211148 H -7.91598632989209 -0.44751104578838 11.73137774919552 H -8.73031314344106 -0.94058421877277 9.43539340764577 H -7.80119461257176 -2.30006676926325 10.07899659513752 H -5.79972659330538 -1.55261219917001 8.79023100215283 H -6.72257686724841 -0.15277077273739 8.18125160679699 H -8.21086255321779 -3.37053823842197 5.89208381405819 H -6.85913946040912 -5.50007600045627 5.42232581861505 H -5.52665394511256 -4.28718304329542 5.02616004264884 H -8.31490845997739 -6.16744116211900 3.28320019850397 H -9.02243943555440 -4.86646605713319 4.22060143342860 H -10.00190510861776 -5.15703235466128 1.89194664334885 H -8.45220133834272 -4.61440480274034 1.25057058756203 H -9.63500063821479 -2.59256314322092 1.35924540938839 H -10.53738318510839 -3.05998632313555 2.79563923768833 H -8.87113080487629 -2.35711898315545 4.25286331013665 H -8.50185230917783 -1.28745206791842 2.91906150643484 H -6.40486945544562 -2.38959518159634 3.62830708743919 H -6.88834413654659 -2.90323882217446 2.01315614164127 H -3.23947737489911 1.84838325630698 10.13387966403878 H -3.52947561183012 2.71618927513453 8.62158581184720 H -1.88011626859265 2.30358585182443 9.10296482819322 H -2.41190568270863 -0.12533522043547 8.86770135248178 H -4.06302662204115 0.27886660314062 8.38167336848663 H -1.50670312495895 1.00878499121236 6.88102913598804 H -3.15449460171884 1.50759326421054 6.38930974538211 H -3.00456501508511 -2.67928333050718 5.12258414321056 H -0.39157082736901 -3.48680595666342 6.11993238450881 H -1.03409492384783 -3.91980343112915 4.50657321738587 H -3.22571267683738 -3.76858104176151 7.51461439866924 H -3.09533189368521 -5.46697545508274 7.92259146067307 H -1.05185002987331 -3.27064820593201 8.38866829446607 H -1.82508604075147 -4.32561851618953 9.55766861176352 H 0.09026656970486 -5.59616754985284 9.43090987181620 H 0.63018696993079 -4.77295720266708 7.97382798060573 H -1.42175591184802 -7.02026156444821 8.06360627859279 H 0.25497806212069 -7.16989074955254 7.54304217689097 H -1.30200031394437 -6.92060534441108 5.61307350013475 H -0.05560496558632 -5.69461802561436 5.68312146980874 N -4.41121522014703 -2.72416880421608 4.08319363968803 N -4.71455100816654 -1.50816390902637 4.30087579724100 H -4.11176621389582 -1.16398263133889 5.02193055666168 Bond Distances (Angstroems) --------------------------- N1-C2=1.4429 N1-Mo8=1.9977 N1-C32=1.4657 C2-N1=1.4429 C2-C3=1.5271 C2-H20=1.1011 C2-H21=1.1043 C3-C2=1.5271 C3-N4=1.4628 C3-H22=1.0933 C3-H23=1.0992 N4-C3=1.4628 N4-C5=1.4605 N4-Mo8=2.2726 N4-C11=1.4677 C5-N4=1.4605 C5-C6=1.5252 C5-H18=1.0934 C5-H19=1.0989 C6-C5=1.5252 C6-N7=1.4471 C6-H16=1.1009 C6-H17=1.1076 N7-C6=1.4471 N7-Mo8=2.0915 N7-C46=1.4621 Mo8-N1=1.9977 Mo8-N4=2.2726 Mo8-N7=2.0915 Mo8-N9=2.0295 Mo8-C10=2.8518 Mo8-H75=2.1873 Mo8-H95=2.0046 Mo8-N126=1.7522 N9-Mo8=2.0295 N9-C10=1.4472 N9-C60=1.4653 C10-Mo8=2.8518 C10-N9=1.4472 C10-C11=1.5519 C10-H12=1.1052 C10-H13=1.0942 C11-N4=1.4677 C11-C10=1.5519 C11-H14=1.0923 C11-H15=1.0948 H12-C10=1.1052 H13-C10=1.0942 H14-C11=1.0923 H15-C11=1.0948 H16-C6=1.1009 H17-C6=1.1076 H18-C5=1.0934 H19-C5=1.0989 H20-C2=1.1011 H21-C2=1.1043 H22-C3=1.0933 H23-C3=1.0992 C24-C25=1.5249 C24-H66=1.0864 C24-H67=1.0857 C24-H68=1.0905 C25-C24=1.5249 C25-C26=1.5276 C25-H69=1.0926 C25-H70=1.0895 C26-C25=1.5276 C26-O27=1.4405 C26-H71=1.0945 C26-H72=1.0918 O27-C26=1.4405 O27-C28=1.3654 C28-O27=1.3654 C28-O29=1.2192 C28-N30=1.3300 O29-C28=1.2192 N30-C28=1.3300 N30-C31=1.4351 N30-H73=1.0219 C31-N30=1.4351 C31-C32=1.5653 C31-H74=1.0992 C31-H75=1.0983 C32-N1=1.4657 C32-C31=1.5653 C32-C33=1.5488 C32-C37=1.5396 C33-C32=1.5488 C33-C34=1.5280 C33-H76=1.0891 C33-H77=1.0932 C34-C33=1.5280 C34-C35=1.5341 C34-H78=1.0893 C34-H79=1.0916 C35-C34=1.5341 C35-C36=1.5393 C35-H80=1.0903 C35-H81=1.0897 C36-C35=1.5393 C36-C37=1.5197 C36-H82=1.0926 C36-H83=1.0944 C37-C32=1.5396 C37-C36=1.5197 C37-H84=1.0968 C37-H85=1.0758 C38-C39=1.5252 C38-H86=1.0863 C38-H87=1.0869 C38-H88=1.0851 C39-C38=1.5252 C39-C40=1.5253 C39-H89=1.0903 C39-H90=1.0911 C40-C39=1.5253 C40-O41=1.4436 C40-H91=1.0951 C40-H92=1.0953 O41-C40=1.4436 O41-C42=1.3338 C42-O41=1.3338 C42-O43=1.2208 C42-N44=1.3498 O43-C42=1.2208 N44-C42=1.3498 N44-C45=1.4376 N44-H93=1.0060 C45-N44=1.4376 C45-C46=1.5519 C45-H94=1.1038 C45-H95=1.1139 C46-N7=1.4621 C46-C45=1.5519 C46-C47=1.5475 C46-C51=1.5399 C47-C46=1.5475 C47-C48=1.5268 C47-H96=1.0886 C47-H97=1.0925 C48-C47=1.5268 C48-C49=1.5335 C48-H98=1.0892 C48-H99=1.0918 C49-C48=1.5335 C49-C50=1.5395 C49-H100=1.0899 C49-H101=1.0896 C50-C49=1.5395 C50-C51=1.5216 C50-H102=1.0914 C50-H103=1.0933 C51-C46=1.5399 C51-C50=1.5216 C51-H104=1.0788 C51-H105=1.0953 C52-C53=1.5245 C52-H106=1.0854 C52-H107=1.0867 C52-H108=1.0861 C53-C52=1.5245 C53-C54=1.5269 C53-H109=1.0922 C53-H110=1.0929 C54-C53=1.5269 C54-O55=1.4410 C54-H111=1.0943 C54-H112=1.0930 O55-C54=1.4410 O55-C56=1.3752 C56-O55=1.3752 C56-O57=1.2142 C56-N58=1.3350 O57-C56=1.2142 N58-C56=1.3350 N58-C59=1.4412 N58-H113=1.0262 C59-N58=1.4412 C59-C60=1.5498 C59-H114=1.0917 C59-H115=1.1002 C60-N9=1.4653 C60-C59=1.5498 C60-C61=1.5455 C60-C65=1.5633 C61-C60=1.5455 C61-C62=1.5313 C61-H116=1.0938 C61-H117=1.0920 C62-C61=1.5313 C62-C63=1.5385 C62-H118=1.0913 C62-H119=1.0907 C63-C62=1.5385 C63-C64=1.5238 C63-H120=1.0888 C63-H121=1.0912 C64-C63=1.5238 C64-C65=1.5287 C64-H122=1.0902 C64-H123=1.0901 C65-C60=1.5633 C65-C64=1.5287 C65-H124=1.0895 C65-H125=1.0923 H66-C24=1.0864 H67-C24=1.0857 H68-C24=1.0905 H69-C25=1.0926 H70-C25=1.0895 H71-C26=1.0945 H72-C26=1.0918 H73-N30=1.0219 H74-C31=1.0992 H75-Mo8=2.1873 H75-C31=1.0983 H76-C33=1.0891 H77-C33=1.0932 H78-C34=1.0893 H79-C34=1.0916 H80-C35=1.0903 H81-C35=1.0897 H82-C36=1.0926 H83-C36=1.0944 H84-C37=1.0968 H85-C37=1.0758 H86-C38=1.0863 H87-C38=1.0869 H88-C38=1.0851 H89-C39=1.0903 H90-C39=1.0911 H91-C40=1.0951 H92-C40=1.0953 H93-N44=1.0060 H94-C45=1.1038 H95-Mo8=2.0046 H95-C45=1.1139 H96-C47=1.0886 H97-C47=1.0925 H98-C48=1.0892 H99-C48=1.0918 H100-C49=1.0899 H101-C49=1.0896 H102-C50=1.0914 H103-C50=1.0933 H104-C51=1.0788 H105-C51=1.0953 H106-C52=1.0854 H107-C52=1.0867 H108-C52=1.0861 H109-C53=1.0922 H110-C53=1.0929 H111-C54=1.0943 H112-C54=1.0930 H113-N58=1.0262 H114-C59=1.0917 H115-C59=1.1002 H116-C61=1.0938 H117-C61=1.0920 H118-C62=1.0913 H119-C62=1.0907 H120-C63=1.0888 H121-C63=1.0912 H122-C64=1.0902 H123-C64=1.0901 H124-C65=1.0895 H125-C65=1.0923 N126-Mo8=1.7522 N126-N127=1.2720 N127-N126=1.2720 N127-H128=1.0009 H128-N127=1.0009 C H Rav=1.0927 sigma=0.0060 Rmin=1.0758 Rmax=1.1139 69 C C Rav=1.5358 sigma=0.0122 Rmin=1.5197 Rmax=1.5653 30 N H Rav=1.0137 sigma=0.0106 Rmin=1.0009 Rmax=1.0262 4 N C Rav=1.4300 sigma=0.0472 Rmin=1.3300 Rmax=1.4677 15 N N Rav=1.2720 sigma=0.0000 Rmin=1.2720 Rmax=1.2720 1 O C Rav=1.3393 sigma=0.0928 Rmin=1.2142 Rmax=1.4436 9 Mo H Rav=2.0959 sigma=0.0913 Rmin=2.0046 Rmax=2.1873 2 Mo C Rav=2.8518 sigma=0.0000 Rmin=2.8518 Rmax=2.8518 1 Mo N Rav=2.0287 sigma=0.1679 Rmin=1.7522 Rmax=2.2726 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.47 C32-N1-C2=118.13 C32-N1-Mo8=118.26 C3-C2-N1=108.75 H20-C2-N1=111.85 H20-C2-C3=108.48 H21-C2-N1=111.17 H21-C2-C3=109.78 H21-C2-H20=106.76 N4-C3-C2=110.37 H22-C3-C2=107.81 H22-C3-N4=107.31 H23-C3-C2=110.32 H23-C3-N4=111.55 H23-C3-H22=109.36 C5-N4-C3=112.16 Mo8-N4-C3=104.88 Mo8-N4-C5=105.87 C11-N4-C3=110.60 C11-N4-C5=112.56 C11-N4-Mo8=110.38 C6-C5-N4=108.75 H18-C5-N4=108.86 H18-C5-C6=107.70 H19-C5-N4=111.91 H19-C5-C6=110.76 H19-C5-H18=108.75 N7-C6-C5=108.90 H16-C6-C5=108.49 H16-C6-N7=111.09 H17-C6-C5=109.06 H17-C6-N7=111.74 H17-C6-H16=107.49 Mo8-N7-C6=114.74 C46-N7-C6=116.10 C46-N7-Mo8=112.52 N4-Mo8-N1= 77.78 N7-Mo8-N1=109.33 N7-Mo8-N4= 78.32 N9-Mo8-N1=109.61 N9-Mo8-N4= 74.20 N9-Mo8-N7=125.38 C10-Mo8-N1=119.55 C10-Mo8-N4= 55.83 C10-Mo8-N7= 97.71 C10-Mo8-N9= 28.66 H75-Mo8-N1= 62.20 H75-Mo8-N4=105.92 H75-Mo8-N7= 62.70 H75-Mo8-N9=171.15 H75-Mo8-C10=157.16 H95-Mo8-N1=169.23 H95-Mo8-N4=111.75 H95-Mo8-N7= 69.17 H95-Mo8-N9= 78.65 H95-Mo8-C10= 71.04 H95-Mo8-H75=109.07 N126-Mo8-N1=101.30 N126-Mo8-N4=178.39 N126-Mo8-N7=100.81 N126-Mo8-N9=107.39 N126-Mo8-C10=125.73 N126-Mo8-H75= 72.47 N126-Mo8-H95= 69.05 C10-N9-Mo8=109.07 C60-N9-Mo8=135.44 C60-N9-C10=115.23 N9-C10-Mo8= 42.27 C11-C10-Mo8= 84.18 C11-C10-N9=110.63 H12-C10-Mo8= 89.51 H12-C10-N9=110.12 H12-C10-C11=108.76 H13-C10-Mo8=154.09 H13-C10-N9=111.93 H13-C10-C11=109.37 H13-C10-H12=105.89 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=341.72 C3-C2-N1-C32=182.09 H20-C2-N1-Mo8=221.94 H20-C2-N1-C32= 62.31 H21-C2-N1-Mo8=102.70 H21-C2-N1-C32=303.07 N4-C3-C2-N1= 42.45 N4-C3-C2-H20=164.31 N4-C3-C2-H21=280.63 H22-C3-C2-N1=285.53 H22-C3-C2-H20= 47.40 H22-C3-C2-H21=163.71 H23-C3-C2-N1=166.18 H23-C3-C2-H20=288.04 H23-C3-C2-H21= 44.36 C5-N4-C3-C2= 70.43 C5-N4-C3-H22=187.65 C5-N4-C3-H23=307.41 Mo8-N4-C3-C2=315.99 Mo8-N4-C3-H22= 73.21 Mo8-N4-C3-H23=192.98 C11-N4-C3-C2=196.99 C11-N4-C3-H22=314.21 C11-N4-C3-H23= 73.97 C6-C5-N4-C3=201.35 C6-C5-N4-Mo8=315.18 C6-C5-N4-C11= 75.86 H18-C5-N4-C3=318.44 H18-C5-N4-Mo8= 72.27 H18-C5-N4-C11=192.95 H19-C5-N4-C3= 78.66 H19-C5-N4-Mo8=192.49 H19-C5-N4-C11=313.17 N7-C6-C5-N4= 53.73 N7-C6-C5-H18=295.91 N7-C6-C5-H19=177.10 H16-C6-C5-N4=174.76 H16-C6-C5-H18= 56.94 H16-C6-C5-H19=298.13 H17-C6-C5-N4=291.55 H17-C6-C5-H18=173.74 H17-C6-C5-H19= 54.93 Mo8-N7-C6-C5=325.36 Mo8-N7-C6-H16=205.94 Mo8-N7-C6-H17= 85.90 C46-N7-C6-C5=191.29 C46-N7-C6-H16= 71.87 C46-N7-C6-H17=311.83 N4-Mo8-N1-C2=355.56 N4-Mo8-N1-C32=155.16 N7-Mo8-N1-C2=282.74 N7-Mo8-N1-C32= 82.34 N9-Mo8-N1-C2= 63.66 N9-Mo8-N1-C32=223.27 C10-Mo8-N1-C2= 33.98 C10-Mo8-N1-C32=193.58 H75-Mo8-N1-C2=239.99 H75-Mo8-N1-C32= 39.60 H95-Mo8-N1-C2=202.68 H95-Mo8-N1-C32= 2.29 N126-Mo8-N1-C2=176.91 N126-Mo8-N1-C32=336.51 N1-Mo8-N4-C3= 26.70 N1-Mo8-N4-C5=267.93 N1-Mo8-N4-C11=145.85 N7-Mo8-N4-C3=139.69 N7-Mo8-N4-C5= 20.92 N7-Mo8-N4-C11=258.84 N9-Mo8-N4-C3=271.98 N9-Mo8-N4-C5=153.21 N9-Mo8-N4-C11= 31.12 C10-Mo8-N4-C3=247.50 C10-Mo8-N4-C5=128.73 C10-Mo8-N4-C11= 6.65 H75-Mo8-N4-C3= 82.78 H75-Mo8-N4-C5=324.01 H75-Mo8-N4-C11=201.92 H95-Mo8-N4-C3=201.44 H95-Mo8-N4-C5= 82.66 H95-Mo8-N4-C11=320.58 N126-Mo8-N4-C3= 82.02 N126-Mo8-N4-C5=323.25 N126-Mo8-N4-C11=201.17 N1-Mo8-N7-C6= 80.35 N1-Mo8-N7-C46=216.04 N4-Mo8-N7-C6= 7.90 N4-Mo8-N7-C46=143.59 N9-Mo8-N7-C6=307.09 N9-Mo8-N7-C46= 82.78 C10-Mo8-N7-C6=315.26 C10-Mo8-N7-C46= 90.95 H75-Mo8-N7-C6=122.85 H75-Mo8-N7-C46=258.54 H95-Mo8-N7-C6=248.99 H95-Mo8-N7-C46= 24.68 N126-Mo8-N7-C6=186.52 N126-Mo8-N7-C46=322.21 C10-N9-Mo8-N1=243.92 C10-N9-Mo8-N4=314.39 C10-N9-Mo8-N7= 17.08 C10-N9-Mo8-H75=222.33 C10-N9-Mo8-H95= 71.11 C10-N9-Mo8-N126=134.68 C60-N9-Mo8-N1= 57.50 C60-N9-Mo8-N4=127.97 C60-N9-Mo8-N7=190.66 C60-N9-Mo8-C10=173.58 C60-N9-Mo8-H75= 35.91 C60-N9-Mo8-H95=244.69 C60-N9-Mo8-N126=308.26 Mo8-C10-N9-C60=184.97 C11-C10-N9-Mo8= 54.87 C11-C10-N9-C60=239.84 H12-C10-N9-Mo8=294.61 H12-C10-N9-C60=119.58 H13-C10-N9-Mo8=177.11 H13-C10-N9-C60= 2.09 CMA Distance (Angstroems) --------------------------- R(CMA): 4.7248 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 299 : : # atomic orbitals 298 : : # shells 184 : : # electrons 316 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -175.9752794 -0.175975E+03 0.123E-04 2.10 0.0 T 2 -175.9752794 0.574630E-09 0.241E-04 2.10 36.6 T 3 -175.9752794 -0.827242E-09 0.370E-05 2.10 238.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8448503 -22.9895 ... ... ... ... 152 2.0000 -0.4845915 -13.1864 153 2.0000 -0.4743103 -12.9066 154 2.0000 -0.4612180 -12.5504 155 2.0000 -0.4458027 -12.1309 156 2.0000 -0.4337289 -11.8024 157 2.0000 -0.4215025 -11.4697 158 2.0000 -0.4103143 -11.1652 (HOMO) 159 -0.3332263 -9.0675 (LUMO) 160 -0.3225086 -8.7759 161 -0.3065783 -8.3424 162 -0.2909285 -7.9166 163 -0.2888055 -7.8588 ... ... ... 298 2.4458415 66.5547 ------------------------------------------------------------- HL-Gap 0.0770881 Eh 2.0977 eV Fermi-level -0.3717703 Eh -10.1164 eV SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.003 sec ( 2.156%) Dispersion ... 0 min, 0.002 sec ( 1.721%) classical contributions ... 0 min, 0.000 sec ( 0.230%) integral evaluation ... 0 min, 0.012 sec ( 9.573%) iterations ... 0 min, 0.034 sec ( 27.256%) molecular gradient ... 0 min, 0.073 sec ( 58.104%) printout ... 0 min, 0.001 sec ( 0.944%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.939480244630 Eh :: :: total w/o Gsasa/hb -173.895049792081 Eh :: :: gradient norm 0.000711348772 Eh/a0 :: :: HOMO-LUMO gap 2.097673484362 eV :: ::.................................................:: :: SCC energy -175.975279443981 Eh :: :: -> isotropic ES 0.390006171828 Eh :: :: -> anisotropic ES -0.006966132740 Eh :: :: -> anisotropic XC 0.076704905851 Eh :: :: -> dispersion -0.174715027167 Eh :: :: -> Gsolv -0.229581621785 Eh :: :: -> Gelec -0.185151169236 Eh :: :: -> Gsasa -0.048954332421 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.024267328923 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00071 estimated CPU time 54.14 min estimated wall time 6.77 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -18.14 15.95 18.45 20.53 22.14 28.13 eigval : 31.98 33.62 38.74 42.88 44.20 45.48 eigval : 47.74 51.88 58.34 59.49 70.55 73.10 eigval : 74.90 77.20 78.41 86.62 89.68 95.95 eigval : 101.05 107.59 113.98 114.61 125.90 131.15 eigval : 137.05 139.77 156.10 158.22 159.89 172.76 eigval : 175.18 184.02 190.40 194.99 199.24 205.07 eigval : 215.42 218.33 228.06 231.23 232.63 237.31 eigval : 238.48 245.64 252.20 257.96 261.00 263.97 eigval : 268.47 279.39 281.86 293.73 295.07 307.32 eigval : 311.03 312.50 323.75 331.19 339.49 342.24 eigval : 349.10 357.66 367.46 374.61 383.54 398.96 eigval : 401.89 406.76 410.94 421.70 424.90 428.74 eigval : 443.42 452.41 454.22 458.93 464.67 471.40 eigval : 477.47 481.70 488.87 493.53 516.67 537.73 eigval : 545.56 560.56 566.38 569.07 582.12 587.01 eigval : 588.66 601.91 604.97 617.59 626.51 649.04 eigval : 654.14 664.83 670.27 681.57 685.15 689.49 eigval : 691.48 731.49 752.76 770.02 772.21 782.61 eigval : 789.14 795.38 799.16 800.70 801.43 810.59 eigval : 831.06 846.10 848.51 858.15 873.01 884.41 eigval : 886.87 890.28 892.54 902.19 903.41 906.44 eigval : 910.89 917.93 919.64 926.42 929.10 932.36 eigval : 944.00 947.76 953.63 954.67 961.35 963.98 eigval : 967.45 972.91 978.90 979.90 983.75 985.96 eigval : 989.14 991.70 994.44 997.11 1002.39 1003.10 eigval : 1016.26 1017.22 1031.48 1036.48 1047.39 1054.82 eigval : 1065.83 1073.44 1075.27 1079.73 1083.24 1084.96 eigval : 1086.35 1089.24 1092.30 1093.29 1098.06 1103.18 eigval : 1111.01 1114.55 1116.18 1118.28 1119.19 1120.00 eigval : 1123.89 1132.94 1135.74 1138.19 1139.37 1140.16 eigval : 1143.83 1145.48 1147.28 1152.31 1152.75 1156.22 eigval : 1158.01 1159.60 1162.05 1163.00 1164.61 1176.22 eigval : 1176.46 1180.74 1188.74 1189.60 1196.95 1199.94 eigval : 1209.48 1210.64 1218.40 1219.55 1225.14 1227.51 eigval : 1229.49 1231.41 1231.71 1232.80 1233.73 1236.67 eigval : 1242.42 1243.11 1243.77 1249.09 1252.51 1253.49 eigval : 1254.50 1257.51 1258.57 1262.26 1267.87 1271.84 eigval : 1278.19 1285.05 1289.72 1303.70 1308.93 1314.48 eigval : 1316.66 1317.24 1318.02 1320.87 1323.46 1327.92 eigval : 1328.24 1329.07 1330.60 1336.04 1337.65 1338.39 eigval : 1338.59 1341.79 1343.14 1345.24 1346.48 1347.96 eigval : 1349.41 1349.80 1350.42 1350.88 1353.16 1353.66 eigval : 1359.32 1361.48 1389.59 1390.77 1403.63 1406.15 eigval : 1407.07 1412.43 1414.53 1419.62 1427.34 1434.41 eigval : 1438.08 1443.39 1454.02 1459.65 1465.38 1467.70 eigval : 1473.26 1477.77 1478.36 1478.63 1480.01 1480.10 eigval : 1480.86 1481.06 1483.20 1484.15 1486.72 1487.32 eigval : 1487.33 1488.36 1489.11 1492.22 1492.81 1501.55 eigval : 1506.98 1509.62 1512.15 1515.39 1516.95 1520.69 eigval : 1521.47 1622.65 1715.67 1742.54 1750.25 2676.67 eigval : 2756.52 2781.76 2789.96 2812.31 2836.44 2848.97 eigval : 2859.90 2861.40 2887.30 2891.16 2896.00 2910.40 eigval : 2921.21 2932.89 2934.32 2936.55 2939.01 2942.74 eigval : 2942.88 2947.89 2956.30 2957.85 2960.99 2962.85 eigval : 2963.49 2963.52 2964.52 2965.29 2965.67 2969.52 eigval : 2971.53 2975.02 2975.77 2976.38 2979.46 2981.39 eigval : 2983.00 2983.97 2985.73 2987.89 2988.65 2990.70 eigval : 2997.51 2997.73 2997.84 3000.44 3001.72 3002.30 eigval : 3003.24 3004.20 3006.27 3007.40 3008.58 3012.09 eigval : 3013.07 3013.88 3017.55 3020.17 3025.42 3046.86 eigval : 3047.28 3049.12 3052.58 3055.90 3057.13 3058.83 eigval : 3063.48 3067.98 3159.87 3192.63 3435.39 3512.51 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8448499 -22.9895 ... ... ... ... 146 2.0000 -0.4977130 -13.5435 147 2.0000 -0.4972247 -13.5302 148 2.0000 -0.4948091 -13.4644 149 2.0000 -0.4939259 -13.4404 150 2.0000 -0.4923366 -13.3972 151 2.0000 -0.4873680 -13.2620 152 2.0000 -0.4845911 -13.1864 153 2.0000 -0.4743100 -12.9066 154 2.0000 -0.4612176 -12.5504 155 2.0000 -0.4458022 -12.1309 156 2.0000 -0.4337287 -11.8024 157 2.0000 -0.4215019 -11.4697 158 2.0000 -0.4103138 -11.1652 (HOMO) 159 -0.3332259 -9.0675 (LUMO) 160 -0.3225081 -8.7759 161 -0.3065779 -8.3424 162 -0.2909282 -7.9166 163 -0.2888051 -7.8588 164 -0.2750179 -7.4836 165 -0.2516209 -6.8470 166 -0.1866577 -5.0792 167 -0.1429116 -3.8888 168 -0.1275816 -3.4717 169 -0.1222841 -3.3275 ... ... ... 298 2.4458420 66.5547 ------------------------------------------------------------- HL-Gap 0.0770880 Eh 2.0977 eV Fermi-level -0.3717698 Eh -10.1164 eV # Z covCN q C6AA α(0) 1 7 N 2.685 -0.339 28.709 7.958 2 6 C 3.812 0.016 20.302 6.413 3 6 C 3.836 -0.014 20.804 6.489 4 7 N 3.508 -0.114 23.486 7.198 5 6 C 3.823 -0.013 20.791 6.489 6 6 C 3.815 0.027 20.105 6.382 7 7 N 2.675 -0.410 30.645 8.222 8 42 Mo 6.064 0.528 362.284 39.148 9 7 N 2.670 -0.351 29.034 8.003 10 6 C 3.934 0.014 20.273 6.399 11 6 C 3.787 -0.024 21.018 6.530 12 1 H 0.922 0.011 2.881 2.654 13 1 H 0.924 0.059 2.215 2.327 14 1 H 0.924 0.066 2.134 2.285 15 1 H 0.924 0.068 2.112 2.273 16 1 H 0.923 0.043 2.411 2.428 17 1 H 0.922 0.013 2.842 2.637 18 1 H 0.924 0.061 2.186 2.312 19 1 H 0.923 0.066 2.129 2.282 20 1 H 0.923 0.045 2.381 2.413 21 1 H 0.923 0.026 2.642 2.542 22 1 H 0.924 0.069 2.093 2.263 23 1 H 0.923 0.067 2.114 2.274 24 6 C 3.752 -0.116 22.777 6.806 25 6 C 3.799 -0.070 21.842 6.654 26 6 C 3.692 0.071 19.568 6.330 27 8 O 1.706 -0.369 20.240 6.074 28 6 C 2.646 0.407 20.145 7.343 29 8 O 0.857 -0.540 24.679 6.660 30 7 N 2.686 -0.409 30.628 8.219 31 6 C 3.799 -0.040 21.294 6.570 32 6 C 3.917 0.094 18.967 6.190 33 6 C 3.806 -0.085 22.118 6.695 34 6 C 3.802 -0.066 21.762 6.642 35 6 C 3.803 -0.070 21.830 6.652 36 6 C 3.802 -0.066 21.771 6.643 37 6 C 3.814 -0.142 23.218 6.858 38 6 C 3.753 -0.130 23.057 6.847 39 6 C 3.799 -0.071 21.864 6.658 40 6 C 3.690 0.074 19.519 6.323 41 8 O 1.707 -0.308 19.129 5.905 42 6 C 2.645 0.412 20.061 7.327 43 8 O 0.857 -0.535 24.584 6.648 44 7 N 2.688 -0.264 26.848 7.695 45 6 C 3.890 -0.047 21.357 6.570 46 6 C 3.927 0.098 18.903 6.179 47 6 C 3.806 -0.086 22.137 6.698 48 6 C 3.803 -0.067 21.776 6.644 49 6 C 3.803 -0.073 21.894 6.661 50 6 C 3.801 -0.074 21.917 6.665 51 6 C 3.813 -0.143 23.235 6.861 52 6 C 3.753 -0.130 23.061 6.848 53 6 C 3.799 -0.063 21.707 6.634 54 6 C 3.692 0.073 19.541 6.325 55 8 O 1.703 -0.380 20.458 6.107 56 6 C 2.647 0.413 20.040 7.324 57 8 O 0.857 -0.507 23.950 6.561 58 7 N 2.685 -0.390 30.100 8.148 59 6 C 3.749 0.018 20.335 6.431 60 6 C 3.842 0.085 19.145 6.224 61 6 C 3.804 -0.072 21.867 6.657 62 6 C 3.801 -0.068 21.811 6.649 63 6 C 3.803 -0.073 21.885 6.660 64 6 C 3.803 -0.070 21.844 6.654 65 6 C 3.807 -0.087 22.157 6.701 66 1 H 0.925 0.064 2.148 2.292 67 1 H 0.925 0.069 2.095 2.263 68 1 H 0.924 0.007 2.934 2.679 69 1 H 0.924 0.037 2.487 2.466 70 1 H 0.925 0.084 1.941 2.179 71 1 H 0.924 0.058 2.220 2.330 72 1 H 0.924 0.067 2.121 2.278 73 1 H 0.871 0.434 0.422 1.017 74 1 H 0.923 -0.003 3.114 2.760 75 1 H 1.208 0.260 0.835 1.427 76 1 H 0.925 0.037 2.484 2.465 77 1 H 0.924 0.036 2.497 2.471 78 1 H 0.925 0.068 2.108 2.270 79 1 H 0.924 0.033 2.550 2.497 80 1 H 0.924 0.049 2.335 2.389 81 1 H 0.925 0.054 2.273 2.358 82 1 H 0.924 0.007 2.946 2.684 83 1 H 0.924 0.007 2.944 2.683 84 1 H 0.924 0.000 3.051 2.731 85 1 H 0.926 0.207 1.063 1.613 86 1 H 0.925 0.060 2.200 2.320 87 1 H 0.925 0.053 2.285 2.364 88 1 H 0.925 0.086 1.922 2.168 89 1 H 0.924 0.073 2.057 2.243 90 1 H 0.924 0.059 2.206 2.322 91 1 H 0.924 0.045 2.389 2.417 92 1 H 0.924 0.053 2.280 2.361 93 1 H 0.860 0.214 1.035 1.594 94 1 H 0.923 0.012 2.852 2.641 95 1 H 1.554 0.270 0.800 1.396 96 1 H 0.925 0.044 2.396 2.420 97 1 H 0.924 0.038 2.471 2.458 98 1 H 0.925 0.070 2.081 2.256 99 1 H 0.924 0.030 2.580 2.512 100 1 H 0.925 0.046 2.371 2.408 101 1 H 0.925 0.062 2.171 2.304 102 1 H 0.924 0.018 2.759 2.597 103 1 H 0.924 0.018 2.765 2.600 104 1 H 0.926 0.192 1.138 1.669 105 1 H 0.924 0.010 2.892 2.659 106 1 H 0.925 0.082 1.956 2.187 107 1 H 0.925 0.059 2.207 2.323 108 1 H 0.925 0.067 2.119 2.276 109 1 H 0.924 0.047 2.356 2.400 110 1 H 0.924 0.031 2.579 2.512 111 1 H 0.924 0.061 2.192 2.315 112 1 H 0.924 0.049 2.337 2.391 113 1 H 0.880 0.435 0.419 1.013 114 1 H 0.924 0.060 2.194 2.316 115 1 H 0.923 0.041 2.439 2.442 116 1 H 0.924 0.016 2.794 2.614 117 1 H 0.924 0.036 2.501 2.473 118 1 H 0.924 0.024 2.679 2.560 119 1 H 0.924 0.052 2.300 2.372 120 1 H 0.925 0.071 2.072 2.251 121 1 H 0.924 0.040 2.448 2.447 122 1 H 0.925 0.051 2.310 2.377 123 1 H 0.925 0.072 2.068 2.249 124 1 H 0.925 0.045 2.385 2.415 125 1 H 0.924 0.036 2.499 2.472 126 7 N 1.839 -0.157 25.196 7.439 127 7 N 1.889 -0.605 37.919 9.129 128 1 H 0.861 0.311 0.681 1.293 Mol. C6AA /au·bohr⁶ : 145607.681357 Mol. C8AA /au·bohr⁸ : 3573019.960276 Mol. α(0) /au : 575.690574 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.255 -- 8 Mo 1.028 2 C 1.007 32 C 0.977 2 6 C 3.988 -- 1 N 1.007 3 C 0.989 20 H 0.954 21 H 0.943 3 6 C 3.973 -- 2 C 0.989 4 N 0.978 23 H 0.963 22 H 0.952 4 7 N 3.409 -- 5 C 0.979 3 C 0.978 11 C 0.977 8 Mo 0.326 5 6 C 3.974 -- 6 C 0.990 4 N 0.979 19 H 0.963 18 H 0.949 6 6 C 3.991 -- 7 N 1.008 5 C 0.990 16 H 0.957 17 H 0.943 7 7 N 3.100 -- 6 C 1.008 46 C 0.984 8 Mo 0.840 8 42 Mo 6.855 -- 126 N 1.800 1 N 1.028 9 N 0.920 7 N 0.840 127 N 0.555 4 N 0.326 45 C 0.122 95 H 0.104 9 7 N 3.199 -- 10 C 1.014 60 C 0.985 8 Mo 0.920 10 6 C 3.989 -- 9 N 1.014 11 C 0.967 13 H 0.958 12 H 0.936 11 6 C 3.970 -- 4 N 0.977 10 C 0.967 15 H 0.966 14 H 0.964 12 1 H 0.998 -- 10 C 0.936 13 1 H 0.995 -- 10 C 0.958 14 1 H 0.995 -- 11 C 0.964 15 1 H 0.995 -- 11 C 0.966 16 1 H 0.997 -- 6 C 0.957 17 1 H 0.998 -- 6 C 0.943 18 1 H 0.996 -- 5 C 0.949 19 1 H 0.994 -- 5 C 0.963 20 1 H 0.997 -- 2 C 0.954 21 1 H 0.998 -- 2 C 0.943 22 1 H 0.995 -- 3 C 0.952 23 1 H 0.994 -- 3 C 0.963 24 6 C 3.993 -- 25 C 1.021 68 H 0.989 66 H 0.985 67 H 0.984 25 6 C 3.990 -- 24 C 1.021 26 C 1.001 69 H 0.977 70 H 0.969 26 6 C 3.905 -- 25 C 1.001 72 H 0.970 71 H 0.969 27 O 0.922 27 8 O 2.179 -- 28 C 1.032 26 C 0.922 29 O 0.120 28 6 C 3.937 -- 29 O 1.570 30 N 1.276 27 O 1.032 29 8 O 1.901 -- 28 C 1.570 30 N 0.168 27 O 0.120 30 7 N 3.293 -- 28 C 1.276 31 C 0.996 73 H 0.705 29 O 0.168 31 6 C 3.925 -- 30 N 0.996 74 H 0.968 32 C 0.935 75 H 0.817 32 6 C 3.976 -- 33 C 0.978 1 N 0.977 37 C 0.967 31 C 0.935 33 6 C 3.994 -- 34 C 1.008 32 C 0.978 77 H 0.973 76 H 0.969 34 6 C 3.995 -- 33 C 1.008 35 C 1.006 79 H 0.976 78 H 0.975 35 6 C 3.993 -- 34 C 1.006 36 C 1.000 80 H 0.980 81 H 0.980 36 6 C 3.996 -- 37 C 1.011 35 C 1.000 83 H 0.979 82 H 0.977 37 6 C 3.962 -- 36 C 1.011 32 C 0.967 84 H 0.961 85 H 0.899 38 6 C 3.985 -- 39 C 1.014 87 H 0.986 86 H 0.986 88 H 0.981 39 6 C 3.979 -- 38 C 1.014 40 C 0.996 90 H 0.976 89 H 0.973 40 6 C 3.887 -- 39 C 0.996 91 H 0.970 92 H 0.968 41 O 0.903 41 8 O 2.251 -- 42 C 1.114 40 C 0.903 43 O 0.131 42 6 C 3.941 -- 43 O 1.556 44 N 1.214 41 O 1.114 43 8 O 1.918 -- 42 C 1.556 44 N 0.154 41 O 0.131 44 7 N 3.377 -- 42 C 1.214 45 C 0.981 93 H 0.910 43 O 0.154 45 6 C 3.920 -- 44 N 0.981 94 H 0.951 46 C 0.943 95 H 0.784 8 Mo 0.122 46 6 C 3.976 -- 7 N 0.984 47 C 0.975 51 C 0.971 45 C 0.943 47 6 C 3.994 -- 48 C 1.008 46 C 0.975 97 H 0.972 96 H 0.969 48 6 C 3.993 -- 47 C 1.008 49 C 1.007 99 H 0.978 98 H 0.974 49 6 C 3.993 -- 48 C 1.007 50 C 1.000 100 H 0.981 101 H 0.979 50 6 C 3.996 -- 51 C 1.010 49 C 1.000 103 H 0.979 102 H 0.972 51 6 C 3.966 -- 50 C 1.010 46 C 0.971 105 H 0.964 104 H 0.905 52 6 C 3.983 -- 53 C 1.013 107 H 0.986 108 H 0.985 106 H 0.981 53 6 C 3.988 -- 52 C 1.013 54 C 0.999 109 H 0.976 110 H 0.976 54 6 C 3.901 -- 53 C 0.999 112 H 0.972 111 H 0.970 55 O 0.914 55 8 O 2.174 -- 56 C 1.013 54 C 0.914 57 O 0.118 56 6 C 3.936 -- 57 O 1.597 58 N 1.271 55 O 1.013 57 8 O 1.935 -- 56 C 1.597 58 N 0.171 55 O 0.118 58 7 N 3.299 -- 56 C 1.271 59 C 0.988 113 H 0.692 57 O 0.171 59 6 C 3.960 -- 58 N 0.988 114 H 0.967 60 C 0.957 115 H 0.938 60 6 C 3.975 -- 9 N 0.985 61 C 0.968 65 C 0.958 59 C 0.957 61 6 C 3.992 -- 62 C 1.004 117 H 0.971 60 C 0.968 116 H 0.966 62 6 C 3.991 -- 61 C 1.004 63 C 1.000 118 H 0.979 119 H 0.978 63 6 C 3.993 -- 64 C 1.011 62 C 1.000 121 H 0.979 120 H 0.976 64 6 C 3.990 -- 63 C 1.011 65 C 1.007 122 H 0.974 123 H 0.971 65 6 C 3.990 -- 64 C 1.007 125 H 0.974 124 H 0.964 60 C 0.958 66 1 H 0.996 -- 24 C 0.985 67 1 H 0.995 -- 24 C 0.984 68 1 H 1.000 -- 24 C 0.989 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.992 -- 25 C 0.969 71 1 H 0.997 -- 26 C 0.969 72 1 H 0.995 -- 26 C 0.970 73 1 H 0.812 -- 30 N 0.705 74 1 H 0.999 -- 31 C 0.968 75 1 H 0.932 -- 31 C 0.817 76 1 H 0.998 -- 33 C 0.969 77 1 H 0.998 -- 33 C 0.973 78 1 H 0.995 -- 34 C 0.975 79 1 H 0.999 -- 34 C 0.976 80 1 H 0.998 -- 35 C 0.980 81 1 H 0.997 -- 35 C 0.980 82 1 H 1.000 -- 36 C 0.977 83 1 H 0.999 -- 36 C 0.979 84 1 H 0.999 -- 37 C 0.961 85 1 H 0.957 -- 37 C 0.899 86 1 H 0.996 -- 38 C 0.986 87 1 H 0.997 -- 38 C 0.986 88 1 H 0.992 -- 38 C 0.981 89 1 H 0.995 -- 39 C 0.973 90 1 H 0.996 -- 39 C 0.976 91 1 H 0.998 -- 40 C 0.970 92 1 H 0.997 -- 40 C 0.968 93 1 H 0.952 -- 44 N 0.910 94 1 H 0.999 -- 45 C 0.951 95 1 H 0.927 -- 45 C 0.784 8 Mo 0.104 96 1 H 0.998 -- 47 C 0.969 97 1 H 0.998 -- 47 C 0.972 98 1 H 0.994 -- 48 C 0.974 99 1 H 0.999 -- 48 C 0.978 100 1 H 0.998 -- 49 C 0.981 101 1 H 0.996 -- 49 C 0.979 102 1 H 0.999 -- 50 C 0.972 103 1 H 0.999 -- 50 C 0.979 104 1 H 0.963 -- 51 C 0.905 105 1 H 0.999 -- 51 C 0.964 106 1 H 0.993 -- 52 C 0.981 107 1 H 0.996 -- 52 C 0.986 108 1 H 0.995 -- 52 C 0.985 109 1 H 0.998 -- 53 C 0.976 110 1 H 0.999 -- 53 C 0.976 111 1 H 0.996 -- 54 C 0.970 112 1 H 0.997 -- 54 C 0.972 113 1 H 0.810 -- 58 N 0.692 114 1 H 0.996 -- 59 C 0.967 115 1 H 0.997 -- 59 C 0.938 116 1 H 0.999 -- 61 C 0.966 117 1 H 0.999 -- 61 C 0.971 118 1 H 0.999 -- 62 C 0.979 119 1 H 0.997 -- 62 C 0.978 120 1 H 0.995 -- 63 C 0.976 121 1 H 0.998 -- 63 C 0.979 122 1 H 0.997 -- 64 C 0.974 123 1 H 0.994 -- 64 C 0.971 124 1 H 0.997 -- 65 C 0.964 125 1 H 0.998 -- 65 C 0.974 126 7 N 3.482 -- 8 Mo 1.800 127 N 1.399 127 7 N 2.948 -- 126 N 1.399 128 H 0.813 8 Mo 0.555 128 1 H 0.902 -- 127 N 0.813 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.091 -3.549 2.293 full: -1.311 -4.599 1.904 13.083 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -33.232 31.145 50.831 -65.157 -28.476 -17.599 q+dip: -29.150 50.650 64.981 -66.602 -42.274 -35.830 full: -30.270 50.562 66.581 -66.859 -40.962 -36.312 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 860.0149218 center of mass at/Å : -4.1571307 -2.9102156 4.2882472 moments of inertia/u·Å² : 0.1027861E+05 0.1096393E+05 0.1207809E+05 rotational constants/cm⁻¹ : 0.1640070E-02 0.1537554E-02 0.1395721E-02 * 126 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4429479 2 6 C 3 6 C 1.5271044 3 6 C 4 7 N 1.4628019 4 7 N 5 6 C 1.4605188 5 6 C 6 6 C 1.5252060 6 6 C 7 7 N 1.4470840 1 7 N 8 42 Mo 1.9976968 7 7 N 8 42 Mo 2.0914680 (max) 8 42 Mo 9 7 N 2.0294567 9 7 N 10 6 C 1.4472248 4 7 N 11 6 C 1.4676894 10 6 C 11 6 C 1.5518573 10 6 C 12 1 H 1.1052444 10 6 C 13 1 H 1.0942255 11 6 C 14 1 H 1.0922812 11 6 C 15 1 H 1.0948482 6 6 C 16 1 H 1.1009071 6 6 C 17 1 H 1.1075678 5 6 C 18 1 H 1.0933890 5 6 C 19 1 H 1.0988514 2 6 C 20 1 H 1.1010841 2 6 C 21 1 H 1.1042531 3 6 C 22 1 H 1.0932958 3 6 C 23 1 H 1.0992414 24 6 C 25 6 C 1.5249182 25 6 C 26 6 C 1.5275739 26 6 C 27 8 O 1.4405023 27 8 O 28 6 C 1.3653673 28 6 C 29 8 O 1.2192046 28 6 C 30 7 N 1.3299890 30 7 N 31 6 C 1.4351230 1 7 N 32 6 C 1.4656504 33 6 C 34 6 C 1.5280343 34 6 C 35 6 C 1.5340708 35 6 C 36 6 C 1.5393283 32 6 C 37 6 C 1.5395753 36 6 C 37 6 C 1.5197496 38 6 C 39 6 C 1.5251818 39 6 C 40 6 C 1.5253400 40 6 C 41 8 O 1.4436023 41 8 O 42 6 C 1.3337896 42 6 C 43 8 O 1.2208192 42 6 C 44 7 N 1.3498088 44 7 N 45 6 C 1.4375626 7 7 N 46 6 C 1.4621006 45 6 C 46 6 C 1.5519137 47 6 C 48 6 C 1.5268127 48 6 C 49 6 C 1.5335005 49 6 C 50 6 C 1.5394883 46 6 C 51 6 C 1.5398974 50 6 C 51 6 C 1.5216323 52 6 C 53 6 C 1.5244677 53 6 C 54 6 C 1.5269295 54 6 C 55 8 O 1.4409698 55 8 O 56 6 C 1.3751890 56 6 C 57 8 O 1.2141723 56 6 C 58 7 N 1.3350267 58 7 N 59 6 C 1.4411627 9 7 N 60 6 C 1.4652997 61 6 C 62 6 C 1.5312828 62 6 C 63 6 C 1.5385018 63 6 C 64 6 C 1.5237822 64 6 C 65 6 C 1.5286700 24 6 C 66 1 H 1.0864477 24 6 C 67 1 H 1.0857469 24 6 C 68 1 H 1.0905489 25 6 C 69 1 H 1.0926358 25 6 C 70 1 H 1.0894946 26 6 C 71 1 H 1.0944830 26 6 C 72 1 H 1.0918349 30 7 N 73 1 H 1.0218840 31 6 C 74 1 H 1.0992499 31 6 C 75 1 H 1.0983034 33 6 C 76 1 H 1.0890685 33 6 C 77 1 H 1.0931551 34 6 C 78 1 H 1.0892639 34 6 C 79 1 H 1.0915948 35 6 C 80 1 H 1.0902784 35 6 C 81 1 H 1.0896509 36 6 C 82 1 H 1.0925814 36 6 C 83 1 H 1.0943994 37 6 C 84 1 H 1.0968444 37 6 C 85 1 H 1.0758098 38 6 C 86 1 H 1.0863494 38 6 C 87 1 H 1.0868571 38 6 C 88 1 H 1.0851178 39 6 C 89 1 H 1.0903094 39 6 C 90 1 H 1.0911193 40 6 C 91 1 H 1.0951460 40 6 C 92 1 H 1.0953378 44 7 N 93 1 H 1.0059843 45 6 C 94 1 H 1.1037637 45 6 C 95 1 H 1.1139105 47 6 C 96 1 H 1.0885541 47 6 C 97 1 H 1.0925369 48 6 C 98 1 H 1.0891888 48 6 C 99 1 H 1.0918426 49 6 C 100 1 H 1.0898753 49 6 C 101 1 H 1.0895558 50 6 C 102 1 H 1.0914031 50 6 C 103 1 H 1.0932501 51 6 C 104 1 H 1.0787590 51 6 C 105 1 H 1.0952866 52 6 C 106 1 H 1.0853524 52 6 C 107 1 H 1.0866855 52 6 C 108 1 H 1.0860903 53 6 C 109 1 H 1.0921808 53 6 C 110 1 H 1.0929380 54 6 C 111 1 H 1.0942790 54 6 C 112 1 H 1.0929660 58 7 N 113 1 H 1.0261876 59 6 C 114 1 H 1.0916899 59 6 C 115 1 H 1.1001523 61 6 C 116 1 H 1.0937794 61 6 C 117 1 H 1.0919761 62 6 C 118 1 H 1.0913053 62 6 C 119 1 H 1.0906741 63 6 C 120 1 H 1.0887611 63 6 C 121 1 H 1.0911869 64 6 C 122 1 H 1.0902030 64 6 C 123 1 H 1.0900932 65 6 C 124 1 H 1.0895052 65 6 C 125 1 H 1.0922633 8 42 Mo 126 7 N 1.7521697 126 7 N 127 7 N 1.2720324 127 7 N 128 1 H 1.0008648 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0927076 1.1139105 1.0758098 6 C 6 C 24 1.5314508 1.5519137 1.5197496 1 H 7 N 4 1.0137302 1.0261876 1.0008648 6 C 7 N 15 1.4299994 1.4676894 1.3299890 7 N 7 N 1 1.2720324 1.2720324 1.2720324 6 C 8 O 9 1.3392907 1.4436023 1.2141723 7 N 42 Mo 4 1.9676978 2.0914680 1.7521697 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -18.14 15.95 18.45 20.53 22.14 28.13 eigval : 31.98 33.62 38.74 42.88 44.20 45.48 eigval : 47.74 51.88 58.34 59.49 70.55 73.10 eigval : 74.90 77.20 78.41 86.62 89.68 95.95 eigval : 101.05 107.59 113.98 114.61 125.90 131.15 eigval : 137.05 139.77 156.10 158.22 159.89 172.76 eigval : 175.18 184.02 190.40 194.99 199.24 205.07 eigval : 215.42 218.33 228.06 231.23 232.63 237.31 eigval : 238.48 245.64 252.20 257.96 261.00 263.97 eigval : 268.47 279.39 281.86 293.73 295.07 307.32 eigval : 311.03 312.50 323.75 331.19 339.49 342.24 eigval : 349.10 357.66 367.46 374.61 383.54 398.96 eigval : 401.89 406.76 410.94 421.70 424.90 428.74 eigval : 443.42 452.41 454.22 458.93 464.67 471.40 eigval : 477.47 481.70 488.87 493.53 516.67 537.73 eigval : 545.56 560.56 566.38 569.07 582.12 587.01 eigval : 588.66 601.91 604.97 617.59 626.51 649.04 eigval : 654.14 664.83 670.27 681.57 685.15 689.49 eigval : 691.48 731.49 752.76 770.02 772.21 782.61 eigval : 789.14 795.38 799.16 800.70 801.43 810.59 eigval : 831.06 846.10 848.51 858.15 873.01 884.41 eigval : 886.87 890.28 892.54 902.19 903.41 906.44 eigval : 910.89 917.93 919.64 926.42 929.10 932.36 eigval : 944.00 947.76 953.63 954.67 961.35 963.98 eigval : 967.45 972.91 978.90 979.90 983.75 985.96 eigval : 989.14 991.70 994.44 997.11 1002.39 1003.10 eigval : 1016.26 1017.22 1031.48 1036.48 1047.39 1054.82 eigval : 1065.83 1073.44 1075.27 1079.73 1083.24 1084.96 eigval : 1086.35 1089.24 1092.30 1093.29 1098.06 1103.18 eigval : 1111.01 1114.55 1116.18 1118.28 1119.19 1120.00 eigval : 1123.89 1132.94 1135.74 1138.19 1139.37 1140.16 eigval : 1143.83 1145.48 1147.28 1152.31 1152.75 1156.22 eigval : 1158.01 1159.60 1162.05 1163.00 1164.61 1176.22 eigval : 1176.46 1180.74 1188.74 1189.60 1196.95 1199.94 eigval : 1209.48 1210.64 1218.40 1219.55 1225.14 1227.51 eigval : 1229.49 1231.41 1231.71 1232.80 1233.73 1236.67 eigval : 1242.42 1243.11 1243.77 1249.09 1252.51 1253.49 eigval : 1254.50 1257.51 1258.57 1262.26 1267.87 1271.84 eigval : 1278.19 1285.05 1289.72 1303.70 1308.93 1314.48 eigval : 1316.66 1317.24 1318.02 1320.87 1323.46 1327.92 eigval : 1328.24 1329.07 1330.60 1336.04 1337.65 1338.39 eigval : 1338.59 1341.79 1343.14 1345.24 1346.48 1347.96 eigval : 1349.41 1349.80 1350.42 1350.88 1353.16 1353.66 eigval : 1359.32 1361.48 1389.59 1390.77 1403.63 1406.15 eigval : 1407.07 1412.43 1414.53 1419.62 1427.34 1434.41 eigval : 1438.08 1443.39 1454.02 1459.65 1465.38 1467.70 eigval : 1473.26 1477.77 1478.36 1478.63 1480.01 1480.10 eigval : 1480.86 1481.06 1483.20 1484.15 1486.72 1487.32 eigval : 1487.33 1488.36 1489.11 1492.22 1492.81 1501.55 eigval : 1506.98 1509.62 1512.15 1515.39 1516.95 1520.69 eigval : 1521.47 1622.65 1715.67 1742.54 1750.25 2676.67 eigval : 2756.52 2781.76 2789.96 2812.31 2836.44 2848.97 eigval : 2859.90 2861.40 2887.30 2891.16 2896.00 2910.40 eigval : 2921.21 2932.89 2934.32 2936.55 2939.01 2942.74 eigval : 2942.88 2947.89 2956.30 2957.85 2960.99 2962.85 eigval : 2963.49 2963.52 2964.52 2965.29 2965.67 2969.52 eigval : 2971.53 2975.02 2975.77 2976.38 2979.46 2981.39 eigval : 2983.00 2983.97 2985.73 2987.89 2988.65 2990.70 eigval : 2997.51 2997.73 2997.84 3000.44 3001.72 3002.30 eigval : 3003.24 3004.20 3006.27 3007.40 3008.58 3012.09 eigval : 3013.07 3013.88 3017.55 3020.17 3025.42 3046.86 eigval : 3047.28 3049.12 3052.58 3055.90 3057.13 3058.83 eigval : 3063.48 3067.98 3159.87 3192.63 3435.39 3512.51 reduced masses (amu) 1: 16.70 2: 20.65 3: 17.10 4: 16.15 5: 15.92 6: 14.03 7: 8.14 8: 11.03 9: 13.05 10: 10.91 11: 9.83 12: 10.99 13: 10.02 14: 10.08 15: 10.92 16: 12.25 17: 11.68 18: 11.51 19: 13.53 20: 9.65 21: 7.97 22: 11.14 23: 14.24 24: 11.77 25: 12.74 26: 13.37 27: 11.35 28: 12.10 29: 10.80 30: 11.72 31: 11.94 32: 10.59 33: 11.12 34: 11.52 35: 16.26 36: 15.41 37: 11.66 38: 16.74 39: 11.98 40: 10.56 41: 9.85 42: 24.15 43: 11.20 44: 18.29 45: 14.10 46: 25.82 47: 16.60 48: 27.20 49: 23.13 50: 4.95 51: 2.07 52: 15.08 53: 11.52 54: 5.56 55: 13.62 56: 19.43 57: 14.33 58: 12.25 59: 12.72 60: 10.14 61: 13.49 62: 9.02 63: 13.98 64: 10.74 65: 11.96 66: 11.92 67: 9.98 68: 17.72 69: 12.17 70: 9.94 71: 12.21 72: 10.89 73: 12.30 74: 10.68 75: 8.59 76: 8.90 77: 10.14 78: 9.25 79: 9.54 80: 10.36 81: 10.66 82: 9.84 83: 9.37 84: 9.20 85: 9.71 86: 10.73 87: 10.45 88: 12.04 89: 10.39 90: 11.89 91: 10.42 92: 8.30 93: 11.50 94: 10.51 95: 13.89 96: 10.23 97: 9.05 98: 9.25 99: 9.81 100: 8.78 101: 8.22 102: 9.06 103: 10.09 104: 10.64 105: 4.64 106: 8.65 107: 10.41 108: 13.86 109: 26.02 110: 12.51 111: 11.41 112: 13.82 113: 12.66 114: 12.31 115: 11.96 116: 4.58 117: 8.32 118: 9.45 119: 9.48 120: 2.62 121: 2.28 122: 3.58 123: 4.30 124: 4.10 125: 3.83 126: 6.46 127: 6.17 128: 5.20 129: 6.08 130: 6.90 131: 6.98 132: 6.54 133: 6.65 134: 6.20 135: 5.13 136: 6.52 137: 5.37 138: 8.03 139: 9.05 140: 5.67 141: 7.12 142: 6.57 143: 5.83 144: 6.47 145: 6.81 146: 8.39 147: 8.35 148: 8.36 149: 7.81 150: 8.06 151: 7.84 152: 9.04 153: 7.23 154: 7.32 155: 6.54 156: 7.16 157: 7.96 158: 7.36 159: 6.94 160: 7.36 161: 7.37 162: 7.92 163: 8.47 164: 11.45 165: 7.55 166: 10.36 167: 8.20 168: 7.59 169: 7.68 170: 7.98 171: 7.99 172: 7.29 173: 8.90 174: 8.89 175: 7.14 176: 6.67 177: 7.66 178: 7.11 179: 6.95 180: 8.15 181: 8.03 182: 8.00 183: 8.53 184: 8.39 185: 7.40 186: 7.08 187: 5.64 188: 6.52 189: 8.96 190: 6.29 191: 7.03 192: 6.50 193: 6.57 194: 6.88 195: 7.54 196: 7.11 197: 7.09 198: 6.68 199: 8.22 200: 7.15 201: 8.80 202: 8.76 203: 7.98 204: 8.01 205: 8.62 206: 8.79 207: 4.33 208: 6.00 209: 5.05 210: 3.55 211: 4.46 212: 4.17 213: 4.29 214: 5.41 215: 3.89 216: 4.75 217: 4.61 218: 3.56 219: 3.54 220: 4.00 221: 3.69 222: 3.77 223: 4.39 224: 5.90 225: 3.37 226: 3.88 227: 2.91 228: 3.73 229: 3.31 230: 2.36 231: 3.51 232: 4.33 233: 5.67 234: 2.08 235: 5.10 236: 3.60 237: 3.41 238: 3.74 239: 4.13 240: 3.91 241: 3.90 242: 3.60 243: 3.45 244: 3.94 245: 3.92 246: 4.21 247: 4.15 248: 4.13 249: 4.01 250: 4.07 251: 4.58 252: 4.54 253: 4.47 254: 3.98 255: 3.72 256: 4.35 257: 3.92 258: 3.71 259: 4.17 260: 4.07 261: 4.47 262: 4.01 263: 3.80 264: 4.18 265: 3.84 266: 3.19 267: 2.38 268: 10.43 269: 3.14 270: 3.11 271: 3.93 272: 8.57 273: 2.79 274: 7.30 275: 4.33 276: 2.00 277: 1.95 278: 1.99 279: 1.98 280: 1.95 281: 1.80 282: 1.95 283: 1.85 284: 1.86 285: 1.88 286: 1.90 287: 1.83 288: 1.54 289: 1.53 290: 1.81 291: 1.51 292: 1.87 293: 1.91 294: 1.73 295: 1.68 296: 1.64 297: 1.95 298: 1.95 299: 1.93 300: 1.60 301: 1.85 302: 1.88 303: 1.89 304: 1.90 305: 1.90 306: 1.80 307: 1.81 308: 13.24 309: 13.12 310: 13.09 311: 13.11 312: 1.71 313: 1.78 314: 1.74 315: 1.84 316: 1.75 317: 1.53 318: 1.71 319: 1.59 320: 1.54 321: 1.94 322: 1.73 323: 1.74 324: 1.70 325: 1.89 326: 1.71 327: 1.56 328: 1.78 329: 1.69 330: 1.72 331: 1.86 332: 1.70 333: 1.94 334: 1.71 335: 1.73 336: 1.76 337: 1.87 338: 1.77 339: 1.83 340: 1.79 341: 1.79 342: 1.67 343: 1.90 344: 1.87 345: 1.89 346: 1.85 347: 1.81 348: 1.61 349: 1.53 350: 1.74 351: 1.64 352: 1.79 353: 1.60 354: 1.88 355: 1.84 356: 1.70 357: 1.90 358: 1.63 359: 1.56 360: 1.98 361: 1.59 362: 1.61 363: 1.57 364: 1.58 365: 1.62 366: 1.73 367: 1.60 368: 1.66 369: 1.67 370: 1.66 371: 1.95 372: 1.77 373: 1.82 374: 1.67 375: 1.63 376: 1.71 377: 1.77 378: 1.99 379: 1.73 380: 1.72 381: 1.77 382: 1.76 383: 1.85 384: 1.82 IR intensities (km·mol⁻¹) 1: 0.16 2: 1.71 3: 0.24 4: 0.35 5: 1.57 6: 0.09 7: 2.07 8: 1.48 9: 3.44 10: 1.37 11: 1.99 12: 3.44 13: 0.40 14: 0.65 15: 0.33 16: 1.52 17: 1.93 18: 2.24 19: 0.83 20: 2.17 21: 1.18 22: 1.51 23: 1.57 24: 2.67 25: 4.48 26: 10.44 27: 1.34 28: 2.85 29: 5.95 30: 0.39 31: 10.31 32: 4.89 33: 3.87 34: 5.07 35: 2.18 36: 23.16 37: 8.45 38: 9.31 39: 3.05 40: 1.05 41: 22.84 42: 8.20 43: 4.17 44: 4.96 45: 6.65 46: 11.72 47: 5.29 48: 7.81 49: 0.31 50: 3.06 51: 0.37 52: 3.93 53: 2.57 54: 6.51 55: 15.55 56: 10.73 57: 16.33 58: 23.46 59: 8.12 60: 14.95 61: 4.57 62: 1.97 63: 5.07 64: 6.99 65: 1.78 66: 16.62 67: 3.69 68: 26.82 69: 32.13 70: 29.05 71: 9.03 72: 11.34 73: 29.30 74: 23.76 75: 1.22 76: 8.89 77: 30.15 78: 2.62 79: 7.08 80: 20.10 81: 8.56 82: 3.56 83: 4.88 84: 9.29 85: 0.75 86: 6.16 87: 71.20 88: 31.16 89: 50.76 90: 1.25 91: 29.19 92: 46.71 93: 41.57 94: 24.67 95: 26.27 96: 8.90 97: 7.31 98: 8.02 99: 23.69 100: 13.61 101: 1.16 102: 4.85 103: 4.11 104: 19.28 105: 28.42 106: 19.31 107: 15.43 108: 42.01 109:105.13 110: 38.08 111: 38.87 112: 49.94 113: 92.86 114: 9.86 115: 67.18 116:291.47 117: 4.10 118: 5.79 119: 13.81 120: 11.35 121: 4.29 122: 10.65 123: 25.19 124: 7.63 125: 4.97 126: 13.45 127: 21.25 128: 16.94 129: 14.91 130: 49.05 131: 61.72 132: 9.49 133: 39.13 134: 22.18 135: 11.73 136: 9.67 137: 3.49 138: 2.51 139: 10.32 140:115.02 141: 5.22 142: 43.47 143: 39.89 144: 11.31 145: 56.15 146: 95.14 147: 55.81 148: 46.81 149: 7.63 150: 37.56 151: 5.04 152: 8.11 153: 26.08 154: 24.91 155: 16.80 156: 25.61 157: 57.68 158: 61.29 159: 4.68 160: 32.74 161: 66.48 162: 14.83 163:195.17 164:176.36 165: 46.57 166: 69.91 167: 85.58 168: 25.85 169: 68.64 170: 33.58 171: 10.61 172: 63.66 173: 13.35 174: 3.68 175: 37.35 176: 19.83 177: 58.28 178: 35.14 179: 70.89 180:108.29 181: 46.89 182: 8.55 183:203.27 184: 39.75 185: 16.48 186: 8.80 187: 91.63 188: 6.36 189:218.98 190: 5.59 191: 12.19 192: 17.02 193: 4.53 194: 13.19 195:211.03 196: 19.40 197: 82.65 198: 2.63 199: 2.03 200: 2.35 201: 16.51 202: 17.67 203: 87.28 204:186.41 205: 17.72 206:168.57 207: 15.47 208:109.93 209:124.94 210: 61.06 211: 27.74 212: 37.12 213: 11.29 214: 5.27 215: 18.50 216: 20.74 217: 40.45 218: 19.19 219: 0.99 220: 17.43 221: 18.74 222: 20.19 223: 29.49 224:103.07 225: 12.18 226: 36.27 227: 2.10 228:110.86 229: 7.43 230: 50.43 231:110.43 232:134.93 233: 18.27 234: 13.89 235:165.85 236: 2.71 237: 9.63 238: 7.53 239: 2.39 240: 37.73 241: 19.13 242: 13.41 243: 6.11 244: 7.81 245: 3.80 246: 6.10 247: 31.18 248: 5.12 249: 2.23 250: 5.76 251: 1.71 252: 1.95 253: 26.52 254: 2.49 255: 4.84 256: 4.61 257: 9.41 258: 19.44 259: 13.61 260: 6.34 261: 4.33 262: 21.58 263: 1.88 264: 6.77 265: 22.16 266: 21.37 267: 72.60 268: 87.05 269: 21.40 270: 10.09 271: 45.55 272:247.77 273: 52.90 274:742.34 275:355.72 276: 7.02 277: 29.43 278: 1.80 279: 0.96 280: 2.70 281: 7.63 282: 5.63 283: 27.87 284: 0.25 285: 12.92 286: 4.75 287: 8.15 288: 18.51 289: 2.26 290: 3.14 291: 6.90 292: 5.66 293: 0.72 294: 11.12 295: 17.20 296: 5.69 297: 0.24 298: 17.93 299: 2.09 300: 0.68 301: 1.91 302: 1.03 303: 1.29 304: 1.18 305: 2.95 306: 1.68 307: 1.80 308:****** 309:972.15 310:****** 311:590.98 312: 21.01 313:122.62 314:108.86 315: 69.11 316:191.92 317: 51.06 318:105.20 319:130.58 320: 99.02 321:196.05 322: 30.09 323: 53.81 324: 86.72 325: 28.47 326: 40.79 327: 28.01 328: 9.70 329: 33.17 330: 17.17 331: 78.52 332: 22.84 333: 68.79 334: 25.31 335: 22.31 336: 9.72 337: 31.97 338: 27.19 339: 13.83 340: 22.85 341: 1.88 342: 38.70 343: 59.98 344: 69.04 345: 25.59 346: 51.70 347: 54.54 348: 34.32 349:102.21 350:131.53 351: 19.15 352: 20.99 353: 27.35 354: 24.08 355:147.07 356: 71.78 357: 91.84 358: 33.64 359: 49.39 360: 96.46 361: 36.31 362: 19.02 363: 16.50 364: 66.86 365: 24.34 366: 67.59 367: 61.27 368:157.35 369:103.29 370:188.13 371:****** 372: 51.95 373: 12.95 374: 23.62 375: 21.41 376: 17.16 377:101.24 378:****** 379: 11.22 380: 9.60 381:127.85 382:149.26 383: 53.20 384:356.17 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 18.139718718699509 ................................................... : SETUP : :.................................................: : # frequencies 378 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 18.14 -2.03579 ( 1.70%) -1.35689 ( 98.30%) -1.36845 2 15.95 -2.11178 ( 1.03%) -1.39491 ( 98.97%) -1.40226 3 18.45 -2.02562 ( 1.82%) -1.35180 ( 98.18%) -1.36408 4 20.53 -1.96254 ( 2.76%) -1.32024 ( 97.24%) -1.33799 5 22.14 -1.91793 ( 3.70%) -1.29792 ( 96.30%) -1.32086 6 28.13 -1.77604 ( 9.11%) -1.22690 ( 90.89%) -1.27692 7 31.98 -1.70019 ( 14.34%) -1.18890 ( 85.66%) -1.26223 8 33.62 -1.67064 ( 16.98%) -1.17410 ( 83.02%) -1.25839 9 38.74 -1.58694 ( 26.49%) -1.13215 ( 73.51%) -1.25260 10 42.88 -1.52698 ( 35.10%) -1.10207 ( 64.90%) -1.25120 11 44.20 -1.50905 ( 37.91%) -1.09307 ( 62.09%) -1.25078 12 45.48 -1.49218 ( 40.64%) -1.08461 ( 59.36%) -1.25024 13 47.74 -1.46358 ( 45.39%) -1.07024 ( 54.61%) -1.24877 14 51.88 -1.41453 ( 53.69%) -1.04560 ( 46.31%) -1.24367 15 58.34 -1.34542 ( 64.96%) -1.01084 ( 35.04%) -1.22817 16 59.49 -1.33390 ( 66.72%) -1.00504 ( 33.28%) -1.22444 17 70.55 -1.23375 ( 79.85%) -0.95456 ( 20.15%) -1.17750 18 73.10 -1.21287 ( 82.05%) -0.94401 ( 17.95%) -1.16460 19 74.90 -1.19861 ( 83.43%) -0.93681 ( 16.57%) -1.15524 20 77.20 -1.18093 ( 85.04%) -0.92787 ( 14.96%) -1.14306 21 78.41 -1.17183 ( 85.81%) -0.92327 ( 14.19%) -1.13656 22 86.62 -1.11360 ( 90.01%) -0.89377 ( 9.99%) -1.09163 23 89.68 -1.09329 ( 91.19%) -0.88346 ( 8.81%) -1.07481 24 95.95 -1.05394 ( 93.13%) -0.86345 ( 6.87%) -1.04086 25 101.05 -1.02381 ( 94.35%) -0.84810 ( 5.65%) -1.01388 26 107.59 -0.98745 ( 95.54%) -0.82953 ( 4.46%) -0.98041 27 113.98 -0.95406 ( 96.43%) -0.81244 ( 3.57%) -0.94901 28 114.61 -0.95091 ( 96.50%) -0.81082 ( 3.50%) -0.94601 29 125.90 -0.89674 ( 97.57%) -0.78297 ( 2.43%) -0.89398 30 131.15 -0.87330 ( 97.93%) -0.77087 ( 2.07%) -0.87118 31 137.05 -0.84815 ( 98.26%) -0.75785 ( 1.74%) -0.84658 32 139.77 -0.83690 ( 98.39%) -0.75201 ( 1.61%) -0.83554 33 156.10 -0.77415 ( 98.96%) -0.71928 ( 1.04%) -0.77358 34 158.22 -0.76653 ( 99.01%) -0.71529 ( 0.99%) -0.76603 35 159.89 -0.76060 ( 99.05%) -0.71217 ( 0.95%) -0.76014 36 172.76 -0.71711 ( 99.30%) -0.68924 ( 0.70%) -0.71692 37 175.18 -0.70936 ( 99.34%) -0.68513 ( 0.66%) -0.70920 38 184.02 -0.68194 ( 99.46%) -0.67054 ( 0.54%) -0.68188 39 190.40 -0.66308 ( 99.53%) -0.66045 ( 0.47%) -0.66306 40 194.99 -0.64993 ( 99.57%) -0.65339 ( 0.43%) -0.64994 41 199.24 -0.63807 ( 99.60%) -0.64700 ( 0.40%) -0.63811 42 205.07 -0.62227 ( 99.65%) -0.63845 ( 0.35%) -0.62233 43 215.42 -0.59549 ( 99.71%) -0.62387 ( 0.29%) -0.59558 44 218.33 -0.58823 ( 99.73%) -0.61990 ( 0.27%) -0.58832 45 228.06 -0.56475 ( 99.77%) -0.60698 ( 0.23%) -0.56484 46 231.23 -0.55736 ( 99.78%) -0.60289 ( 0.22%) -0.55745 47 232.63 -0.55412 ( 99.79%) -0.60109 ( 0.21%) -0.55422 48 237.31 -0.54351 ( 99.80%) -0.59519 ( 0.20%) -0.54361 49 238.48 -0.54090 ( 99.81%) -0.59374 ( 0.19%) -0.54100 50 245.64 -0.52524 ( 99.83%) -0.58498 ( 0.17%) -0.52534 51 252.20 -0.51136 ( 99.85%) -0.57716 ( 0.15%) -0.51146 52 257.96 -0.49955 ( 99.86%) -0.57047 ( 0.14%) -0.49965 53 261.00 -0.49346 ( 99.87%) -0.56701 ( 0.13%) -0.49356 54 263.97 -0.48758 ( 99.87%) -0.56365 ( 0.13%) -0.48767 55 268.47 -0.47884 ( 99.88%) -0.55865 ( 0.12%) -0.47894 56 279.39 -0.45838 ( 99.90%) -0.54684 ( 0.10%) -0.45847 57 281.86 -0.45389 ( 99.90%) -0.54423 ( 0.10%) -0.45398 58 293.73 -0.43302 ( 99.92%) -0.53201 ( 0.08%) -0.43311 59 295.07 -0.43074 ( 99.92%) -0.53067 ( 0.08%) -0.43083 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.133E+29 35570.233 210.821 225.728 ROT 0.891E+08 888.752 2.981 39.359 INT 0.119E+37 36458.986 213.802 265.087 TR 0.244E+29 1481.254 4.968 46.111 TOT 37940.2397 218.7704 311.1978 1302.0518 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.604616E-01 0.116730E+01 0.147860E+00 0.101944E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -172.920039183845 Eh :: ::.................................................:: :: total energy -173.939480246516 Eh :: :: zero point energy 1.106839581371 Eh :: :: G(RRHO) w/o ZPVE -0.087398518701 Eh :: :: G(RRHO) contrib. 1.019441062670 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -173.939480246516 Eh | | TOTAL ENTHALPY -172.772179044710 Eh | | TOTAL FREE ENERGY -172.920039183845 Eh | | GRADIENT NORM 0.000711143758 Eh/α | | HOMO-LUMO GAP 2.097670833394 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -4- hessian_numhess: Hessian element 380 128 is not symmetric: 1.737077E-02 4.040747E-03 -3- hessian_numhess: Hessian element 377 128 is not symmetric: -1.918415E-02 -4.520729E-03 -2- hessian_numhess: Hessian element 128 380 is not symmetric: 4.040747E-03 1.737077E-02 -1- hessian_numhess: Hessian element 128 377 is not symmetric: -4.520729E-03 -1.918415E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:28.655 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 15.665 sec * cpu-time: 0 d, 0 h, 9 min, 55.893 sec * ratio c/w: 7.875 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.143 sec * cpu-time: 0 d, 0 h, 0 min, 1.097 sec * ratio c/w: 7.650 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.729 sec * cpu-time: 0 d, 0 h, 3 min, 25.625 sec * ratio c/w: 7.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 49.543 sec * cpu-time: 0 d, 0 h, 6 min, 27.428 sec * ratio c/w: 7.820 speedup